期刊文献+
共找到34篇文章
< 1 2 >
每页显示 20 50 100
Combined Application of Wide-Field Electromagnetic Method and Flow Field Fitting Method for High-Resolution Exploration: A Case Study of the Anjialing No. 1 Coal Mine 被引量:21
1
作者 Jishan He 《Engineering》 2018年第5期667-675,共9页
The Anjialing No. 1 Coal Mine in Shanxi Province, China, contains a complicated old goaf and an unknown water distribution that hold high potential for serious water hazards. Due to poor detection resolution, previous... The Anjialing No. 1 Coal Mine in Shanxi Province, China, contains a complicated old goaf and an unknown water distribution that hold high potential for serious water hazards. Due to poor detection resolution, previous attempts have failed to determine the scope of the old goal and the water distribution in the mine by separate use of various exploration methods such as seismic method, direct current resistivity, audio magnetotellurics, controlled-source audio-frequency magnetotellurics, and transient electromag-netics. To solve this difficult problem, a combination of the wide-field electromagnetic method and the flow field fitting method with three-dimensional resistivity data inversion was applied to determine the precise scope of the goal and the locations where water is present, and to identify the hydraulic con- nection between the water layers so as to provide reliable technical support for safe coal production. Reasonable results were achieved, with all these goals being met. As a result, a mining area of nearly 4 km^2 has been released for operation. 展开更多
关键词 Wide-field electromagnetic method Flow field fitting method GoalWater abundance High-resolution exploration
在线阅读 下载PDF
Three-Step Predictor-Corrector of Exponential Fitting Method for Nonlinear Schroedinger Equations
2
作者 TANG Chen ZHANG Fang +2 位作者 YAN Hai-Qing CHEN Zhan-Qing LUO Tao 《Communications in Theoretical Physics》 SCIE CAS CSCD 2005年第3X期435-439,共5页
We develop the three-step explicit and implicit schemes of exponential fitting methods. We use the three- step explicit exponential fitting scheme to predict an approximation, then use the three-step implicit exponent... We develop the three-step explicit and implicit schemes of exponential fitting methods. We use the three- step explicit exponential fitting scheme to predict an approximation, then use the three-step implicit exponential fitting scheme to correct this prediction. This combination is called the three-step predictor-corrector of exponential fitting method. The three-step predictor-corrector of exponential fitting method is applied to numerically compute the coupled nonlinear Schroedinger equation and the nonlinear Schroedinger equation with varying coefficients. The numerical results show that the scheme is highly accurate. 展开更多
关键词 coupled nonlinear Shroedinger equation nonlinear Schroedinger equation with varying coefficients exponential fitting method SOLITONS
在线阅读 下载PDF
A novel method for simultaneous measurement of^(222)Rn and^(220)Rn progeny concentrations measured by an alpha spectrometer
3
作者 Zhong-Kai Fan Jia-Le Sun +5 位作者 Hao-Xuan Li Xiang-Ming Cai Hui Yang Shou-Kang Qiu Yan-Liang Tan Jian Shan 《Nuclear Science and Techniques》 2025年第1期127-139,共13页
The accumulation of^(222)Rn and^(220)Rn progeny in poorly ventilated environments poses the risk of natural radiation exposure to the public.A previous study indicated that satisfactory results in determining the^(222... The accumulation of^(222)Rn and^(220)Rn progeny in poorly ventilated environments poses the risk of natural radiation exposure to the public.A previous study indicated that satisfactory results in determining the^(222)Rn and^(220)Rn progeny concentrations by measuring the total alpha counts at five time intervals within 560 min should be expected only in the case of high progeny concentrations in air.To complete the measurement within a relatively short period and adapt it for simultaneous measurements at comparatively lower^(222)Rn and^(220)Rn progeny concentrations,a novel mathematical model was proposed based on the radioactive decay law.This model employs a nonlinear fitting method to distinguish nuclides with overlapping spectra by utilizing the alpha particle counts of non-overlapping spectra within consecutive measurement cycles to obtain the concentrations of^(222)Rn and^(220)Rn progeny in air.Several verification experiments were conducted using an alpha spectrometer.The experimental results demonstrate that the concentrations of^(222)Rn and^(220)Rn progeny calculated by the new method align more closely with the actual circumstances than those calculated by the total count method,and their relative uncertainties are all within±16%.Furthermore,the measurement time was reduced to 90 min,representing an acceleration of 84%.The improved capability of the new method in distinguishing alpha particles with similar energies emitted from ^(218)Po and^(212)Bi,both approximately 6 MeV,contributed to realizing more accurate results.The proposed method has the potential advantage of measuring relatively low concentrations of^(222)Rn and^(220)Rn progeny in air more quickly via air filtration. 展开更多
关键词 ^(222)Rn ^(220)Rn Progeny concentration Nonlinear fitting method Alpha spectrometer
在线阅读 下载PDF
FITTING CORRECTION METHOD OF RING ARTIFACTS FOR RECONSTRUCTING CONE-BEAM CT IMAGES 被引量:1
4
作者 罗守华 吴婧 +1 位作者 张波 陈功 《Transactions of Nanjing University of Aeronautics and Astronautics》 EI 2010年第1期34-38,共5页
In high-resolution cone-beam computed tomography (CBCT) using the flat-panel detector, imperfect or defect detector elements cause ring artifacts due to the none-uniformity of their X-ray response. They often distur... In high-resolution cone-beam computed tomography (CBCT) using the flat-panel detector, imperfect or defect detector elements cause ring artifacts due to the none-uniformity of their X-ray response. They often disturb the image quality. A dedicated fitting correction method for high-resolution micro-CT is presented. The method converts each elementary X-ray response curve to an average one, and eliminates response inconsistency among pixels. Other factors of the method are discussed, such as the correction factor variability by different sampling frames and nonlinear factors over the whole spectrum. Results show that the noise and artifacts are both reduced in reconstructed images 展开更多
关键词 image processing image reconstruction flat-panel detector fitting correction method
在线阅读 下载PDF
Solving single-frequency phase ambiguity using parameter weights fitting and constrained equation ambiguity resolution methods 被引量:6
5
作者 阳仁贵 欧吉坤 +3 位作者 袁运斌 张克非 闻德保 Ron Grenfell 《Journal of Central South University of Technology》 EI 2006年第1期93-98,共6页
Based on the structural characteristics of the double-differenced normal equation, a new method was proposed to resolve the ambiguity float solution through a selection of parameter weights to construct an appropriate... Based on the structural characteristics of the double-differenced normal equation, a new method was proposed to resolve the ambiguity float solution through a selection of parameter weights to construct an appropriate regularized matrix, and a singular decomposition method was used to generate regularization parameters. Numerical test results suggest that the regularized ambiguity float solution is more stable and reliable than the least-squares float solution. The mean square error matrix of the new method possesses a lower correlation than the variancecovariance matrix of the least-squares estimation. The size of the ambiguity search space is reduced and the search efficiency is improved. The success rate of the integer ambiguity searching process is improved significantly when the ambiguity resolution by using constraint equation method is used to determine the correct ambiguity integervector. The ambiguity resolution by using constraint equation method requires an initial input of the ambiguity float solution candidates which are obtained from the LAMBDA method in the new method. In addition, the observation time required to fix reliable integer ambiguities can he significantly reduced. 展开更多
关键词 global position system ill-conditioned state parameter weight fitting method constraint equation integer ambiguity
在线阅读 下载PDF
Method for UAV-based 3D topography reconstruction of tidal creeks 被引量:1
6
作者 ZHANG Xuhui LI Huan +4 位作者 GONG Zheng ZHOU Zeng DAI Weiqi WANG Lizhu Samuel DARAMOLA 《Journal of Geographical Sciences》 SCIE CSCD 2021年第12期1852-1872,共21页
It is common to obtain the topography of tidal flats by the Unmanned Aerial Vehicle(UAV)photogrammetry,but this method is not applicable in tidal creeks.The residual water will lead to inaccurate depth inversion resul... It is common to obtain the topography of tidal flats by the Unmanned Aerial Vehicle(UAV)photogrammetry,but this method is not applicable in tidal creeks.The residual water will lead to inaccurate depth inversion results,and the topography of tidal creeks mainly depends on manual survey.The present study took the tidal creek of Chuandong port in Jiangsu Province,China,as the research area and used UAV oblique photogrammetry to reconstruct the topography of the exposed part above the water after the ebb tide.It also proposed a Trend Prediction Fitting(TPF)method for the topography of the unexposed part below the water to obtain a complete 3D topography.The topography above the water measured by UAV has the vertical precision of 12 cm.When the TPF method is used,the cross-section should be perpendicular the central axis of the tidal creek.A polynomial function can be adapted to most shape of sections,while a Fourier function obtains better results in asymmetrical sections.Compared with the two-order function,the three-order function lends itself to more complex sections.Generally,the TPF method is more suitable for small,straight tidal creeks with clear texture and no vegetation cover. 展开更多
关键词 tidal creek unmanned aerial vehicle digital elevation model trend prediction fitting method
原文传递
Improvement of scattering correction for in situ coastal and inland water absorption measurement using exponential fitting approach
7
作者 YE Huping LI Junsheng +6 位作者 ZHU Jianhua SHEN Qian LI Tongji ZHANG Fangfang YUE Huanyin ZHANG Bing LIAO Xiaohan 《Journal of Oceanology and Limnology》 SCIE CAS CSCD 2018年第4期1198-1215,共18页
The absorption coefficient of water is an important bio-optical parameter for water optics and water color remote sensing. However, scattering correction is essential to obtain accurate absorption coefficient values i... The absorption coefficient of water is an important bio-optical parameter for water optics and water color remote sensing. However, scattering correction is essential to obtain accurate absorption coefficient values in situ using the nine-wavelength absorption and attenuation meter AC9. Establishing the correction always fails in Case 2 water when the correction assumes zero absorption in the near-infrared(NIR) region and underestimates the absorption coefficient in the red region, which affect processes such as semi-analytical remote sensing inversion. In this study, the scattering contribution was evaluated by an exponential fitting approach using AC9 measurements at seven wavelengths(412, 440, 488, 510, 532, 555, and 715 nm) and by applying scattering correction. The correction was applied to representative in situ data of moderately turbid coastal water, highly turbid coastal water, eutrophic inland water, and turbid inland water. The results suggest that the absorption levels in the red and NIR regions are significantly higher than those obtained using standard scattering error correction procedures. Knowledge of the deviation between this method and the commonly used scattering correction methods will facilitate the evaluation of the effect on satellite remote sensing of water constituents and general optical research using different scatteringcorrection methods. 展开更多
关键词 absorption coefficient scattering correction AC9/ACS exponential fitting method
在线阅读 下载PDF
Research on Motion Estimation Algorithm of Star Point Based on Nonlinear Gaussian Fitting
8
作者 WANG Chaoran BAO Qilian +1 位作者 ZHENG Xunjiang SUN Shuodong 《Journal of Shanghai Jiaotong university(Science)》 EI 2018年第4期562-567,共6页
The energy distribution model of motion blurred star point is analyzed.The distribution of the star point approximates to a two-dimensional(2 D) Gaussian distribution under degeneration.Two multi-parameter nonlinear G... The energy distribution model of motion blurred star point is analyzed.The distribution of the star point approximates to a two-dimensional(2 D) Gaussian distribution under degeneration.Two multi-parameter nonlinear Gaussian fitting methods(GFMs) are proposed,and the relationship between fitting parameters and motion blur parameters is analyzed.Estimation of the parameters of motion blur by fitting parameters is calculated to realize the error compensation of the motion blur.The simulation results show the effectiveness and accuracy. 展开更多
关键词 star sensors centroid calculation Gaussian fitting method(GFM) motion blur
原文传递
Methods of de-noising the low frequency electromagnetic data
9
作者 王艳 《Journal of Measurement Science and Instrumentation》 CAS 2012年第1期62-65,共4页
The quality of the low frequency electromagnetic data is affected by the spike and the trend noises.Failure in removal of the spikes and the trends reduces the credibility of data explanation.Based on the analyses of ... The quality of the low frequency electromagnetic data is affected by the spike and the trend noises.Failure in removal of the spikes and the trends reduces the credibility of data explanation.Based on the analyses of the causes and characteristics of these noises,this paper presents the results of a preset statistics stacking method(PSSM)and a piecewise linear fitting method(PLFM)in de-noising the spikes and trends,respectively.The magnitudes of the spikes are either higher or lower than the normal values,which leads to distortion of the useful signal.Comparisons have been performed in removing of the spikes among the average,the statistics and the PSSM methods,and the results indicate that only the PSSM can remove the spikes successfully.On the other hand,the spectrums of the linear and nonlinear trends mainly lie in the low frequency band and can change the calculated resistivity significantly.No influence of the trends is observed when the frequency is higher than a certain threshold value.The PLSM can remove effectively both the linear and nonlinear trends with errors around 1% in the power spectrum.The proposed methods present an effective way for de-noising the spike and the trend noises in the low frequency electromagnetic data,and establish a research basis for de-noising the low frequency noises. 展开更多
关键词 SPIKE trend low frequency electromagnetic data DE-NOISING preset statistics stacking method(PSSM) piecewise linear fitting method(PLFM)
在线阅读 下载PDF
A Microcomputer Fitted Method for Determination of the True ODF of Hexagonal Materials according to the Maximum-Entropy Estimate 被引量:1
10
作者 Liqing CHEN Fu WANG Zhide LIANG Dept.of Materials Science and Engineering,Northeast University of Technology.Shenyang,110006,China 《Journal of Materials Science & Technology》 SCIE EI CAS CSCD 1993年第1期71-73,共3页
A method which is especially suitable for microcomputer calculation of the true orientation distribution function (ODF) according to the maximum-entropy estimate is proposed for hexagonal system polycrystalline materi... A method which is especially suitable for microcomputer calculation of the true orientation distribution function (ODF) according to the maximum-entropy estimate is proposed for hexagonal system polycrystalline materials with physical symmetry.The resultant computational software system has been also designed and first carried out in a microcomputer PANAFACOM-U1200 being on line with the X-ray diffractometer D/max-3A.The simu- lated calculation shows that the method is concisely pragmatic and easily popularized,while the results obtained are trust worthy. 展开更多
关键词 ODF maximum-entropy estimate microcomputer fitted method
在线阅读 下载PDF
Determination the content of gypsum fibrosum in Xiaokening tablets by powder X ray diffraction method 被引量:2
11
作者 Jianping Zhang Xinxin Feng Dong Wang 《Journal of Chinese Pharmaceutical Sciences》 CAS CSCD 2019年第3期186-194,共9页
The research on the application of X-ray diffraction in the quantitative analysis of Chinese medicines is rare. The main reason is that the technical problems related to the internal standard and the selection of quan... The research on the application of X-ray diffraction in the quantitative analysis of Chinese medicines is rare. The main reason is that the technical problems related to the internal standard and the selection of quantitative peaks are not well solved, and the accuracy and precision of the results are not satisfactory. This study employed the concept of mass absorption coefficient based on the internal standard method, and the full spectrum fitting and quantitative methods were used to solve the above technical problems. The sample was blended. the internal standard substance of zinc oxide was fully ground, and tablets were prepared by positive pressure method. Under certain instrumental conditions, the PXRD pattern was obtained by scanning. The percentage of gypsum fibrosum in Xiaokening tablet was obtained by quantitative analysis of full spectrum fitting internal standard by TOPAS software. The method was investigated by methodology. At the same time, the method was compared by ion chromatography, and SPSS software was used to make a significant t test on the results of the two methods. After the investigation, the average standard recovery rate of CaSO4-2H2O was 99.06%(RSD = 3.02%);and the recovery rate for simulated samples was 96.7%. The method had good specificity. After statistical analysis, there was no significant difference between the new PXRD method and the traditional method of ion chromatography. 展开更多
关键词 Powder X ray diffraction Full spectrum fitting internal standard quantitative method Xiaokening tablet Gypsum fibrosum
原文传递
ON CONSTRUCTION OF HIGH ORDER EXPONENTIALLY FITTED METHODS BASED ON PARAMETERIZED RATIONAL APPROXIMATIONS TO exp
12
作者 杨逢建 张爱国 陈新明 《Applied Mathematics and Mechanics(English Edition)》 SCIE EI 1999年第9期1023-1030,共8页
By the discussion of the formula and properties of (4,4) parametric form rational approximation to function exp(q), the fourth order derivative one_step exponentially fitted method and the third order derivative hybri... By the discussion of the formula and properties of (4,4) parametric form rational approximation to function exp(q), the fourth order derivative one_step exponentially fitted method and the third order derivative hybrid one_step exponentially fitted method are presented, their order p satisfying 6≤p≤8. The necessary and sufficient conditions for the two methods to be A_ stable are given. Finally, for the fourth order derivative method, the error bound and the necessary and sufficient conditions for it to be median are discussed. 展开更多
关键词 exponentially fitted method order A_ stability
在线阅读 下载PDF
A Numerical Method for Nonlinear Singularly Perturbed Multi-Point Boundary Value Problem
13
作者 Musa Çakır Derya Arslan 《Journal of Applied Mathematics and Physics》 2016年第6期1143-1156,共14页
We consider a uniform finite difference method for nonlinear singularly perturbed multi-point boundary value problem on Shishkin mesh. The problem is discretized using integral identities, interpolating quadrature rul... We consider a uniform finite difference method for nonlinear singularly perturbed multi-point boundary value problem on Shishkin mesh. The problem is discretized using integral identities, interpolating quadrature rules, exponential basis functions and remainder terms in integral form. We show that this method is the first order convergent in the discrete maximum norm for original problem (independent of the perturbation parameter ε). To illustrate the theoretical results, we solve test problem and we also give the error distributions in the solution in Table 1 and Figures 1-3. 展开更多
关键词 Singular Perturbation Fitted Finite Difference method Shishkin Mesh Nonlocal Boundary Condition Uniform Convergence
在线阅读 下载PDF
Determination of Material Parameters of EVA Foam under Uniaxial Compressive Testing Using Hyperelastic Models
14
作者 Nattapong Sangkapong Fasai Wiwatwongwana Nattawit Promma 《Journal of Wuhan University of Technology(Materials Science)》 SCIE EI CAS CSCD 2024年第3期800-804,共5页
The objective of this research was to determine the mechanical parameter from EVA foam and also investigate its behavior by using Blatz-Ko,Neo-Hookean,Mooney model and experimental test.The physical characteristic of ... The objective of this research was to determine the mechanical parameter from EVA foam and also investigate its behavior by using Blatz-Ko,Neo-Hookean,Mooney model and experimental test.The physical characteristic of EVA foam was also evaluated by scanning electron microscopy(SEM).The results show that Blatz-Ko and Neo-Hookean model can fit the curve at 5%and 8%strain,respectively.The Mooney model can fit the curve at 50%strain.The modulus of rigidity evaluated from Mooney model is 0.0814±0.0027 MPa.The structure of EVA foam from SEM image shows that EVA structure is a closed cell with homogeneous porous structure.From the result,it is found that Mooney model can adjust the data better than other models.This model can be applied for mechanical response prediction of EVA foam and also for reference value in engineering application. 展开更多
关键词 hyperelastic models modulus of rigidity EVA foam curve fitting method strain energy function uniaxial compressive testing
原文传递
Formula for calculating spatial similarity degrees between point clouds on multi-scale maps taking map scale change as the only independent variable 被引量:6
15
作者 Yang Weifang Yan Haowen Li Jonathan 《Geodesy and Geodynamics》 2015年第2期113-125,共13页
The degree of spatial similarity plays an important role in map generalization, yet there has been no quantitative research into it. To fill this gap, this study first defines map scale change and spatial similarity d... The degree of spatial similarity plays an important role in map generalization, yet there has been no quantitative research into it. To fill this gap, this study first defines map scale change and spatial similarity degree/relation in multi-scale map spaces and then proposes a model for calculating the degree of spatial similarity between a point cloud at one scale and its gener- alized counterpart at another scale. After validation, the new model features 16 points with map scale change as the x coordinate and the degree of spatial similarity as the y coordinate. Finally, using an application for curve fitting, the model achieves an empirical formula that can calculate the degree of spatial similarity using map scale change as the sole independent variable, and vice versa. This formula can be used to automate algorithms for point feature generalization and to determine when to terminate them during the generalization. 展开更多
关键词 Spatial similarity degree Map generalization Map scale change Point clouds Quantitative description Spatial similarity relations Multi-scale map spaces Curve fitting method
原文传递
Dynamic Coupling Correlation of Gas Film in Dry Gas Seal with Spiral Groove 被引量:2
16
作者 LIU Zhengxian WANG Musu +1 位作者 ZHOU Yue WU Ningning 《Chinese Journal of Mechanical Engineering》 SCIE EI CAS CSCD 2014年第4期853-859,共7页
In working state, the dynamic performance of dry gas seal, generated by the rotating end face with spiral grooves, is determined by the open force of gas film and leakage flow rate. Generally, the open force and the l... In working state, the dynamic performance of dry gas seal, generated by the rotating end face with spiral grooves, is determined by the open force of gas film and leakage flow rate. Generally, the open force and the leakage flow rate can be obtained by finite element method, computational fluid dynamics method and experimental measurement method. However, it will take much time to carry out the above measurements and calculations. In this paper, the approximate model of parallel grooves based on the narrow groove theory is used to establish the dynamic equations of the gas film for the purpose of obtaining the dynamic parameters of gas film. The nonlinear differential equations of gas film model are solved by Runge-Kutta method and shooting method. The numerical values of the pressure profiles, leakage flux and opening force on the seal surface are integrated, and then compared to experimental data for the reliability of the numerical simulation. The results show that the numerical simulation curves are in good agreement with experimental values. Furthermore, the opening force and the leakage flux are proved to be strongly correlated with the operating parameters. Then, the function-coupling method is introduced to analyze the numerical results to obtain the correlation formulae of the opening force and leakage flux respectively with the operating parameters, i.e., the inlet pressure and the rotating speed. This study intends to provide an effective way to predict the aerodynamic performance for designing and optimizing the groove styles in dry gas seal rapidly and accurately. 展开更多
关键词 dry gas seal spiral groove gas film dynamic data fitting method coupling function
在线阅读 下载PDF
Effect of thickness of antimony selenide film on its photoelectric properties and microstructure 被引量:1
17
作者 刘欣丽 翁月飞 +5 位作者 毛宁 张培晴 林常规 沈祥 戴世勋 宋宝安 《Chinese Physics B》 SCIE EI CAS CSCD 2023年第2期485-492,共8页
Antimony selenide(Sb2Se3) films are widely used in phase change memory and solar cells due to their stable switching effect and excellent photovoltaic properties. These properties of the films are affected by the film... Antimony selenide(Sb2Se3) films are widely used in phase change memory and solar cells due to their stable switching effect and excellent photovoltaic properties. These properties of the films are affected by the film thickness. A method combining the advantages of Levenberg–Marquardt method and spectral fitting method(LM–SFM) is presented to study the dependence of refractive index(RI), absorption coefficient, optical band gap, Wemple–Di Domenico parameters, dielectric constant and optical electronegativity of the Sb2Se3films on their thickness. The results show that the RI and absorption coefficient of the Sb2Se3films increase with the increase of film thickness, while the optical band gap decreases with the increase of film thickness. Finally, the reasons why the optical and electrical properties of the film change with its thickness are explained by x-ray diffractometer(XRD), energy dispersive x-ray spectrometer(EDS), Mott–Davis state density model and Raman microstructure analysis. 展开更多
关键词 antimony selenide films photoelectric properties Levenberg–Marquardt method and spectral fitting method(LM–SFM) MICROSTRUCTURE
原文传递
Trends in gravity changes from 2009 to 2013 derived from ground-based gravimetry and GRACE data in North China 被引量:3
18
作者 Shen Chongyang Xuan Songbai +1 位作者 Zou Zhengbo Wu Guiju 《Geodesy and Geodynamics》 2015年第6期423-428,共6页
North China is a key region for studying geophysical progress. In this study, ground-based and Gravity Recovery and Climate Experiment(GRACE) gravity data from 2009 to 2013 are used to calculate the gravity change r... North China is a key region for studying geophysical progress. In this study, ground-based and Gravity Recovery and Climate Experiment(GRACE) gravity data from 2009 to 2013 are used to calculate the gravity change rate(GCR) using the polynomial fitting method. In general, the study area was divided into the Shanxi rift, Jing-Jin-Ji(Beijing-Tianjin-Hebei Province), and Bohai Bay Basin(BBB) regions. Results of the distribution of the GCR determined from ground-based gravimetry show that the GCR appears to be "negativepositive-negative" from west to east, which indicates that different geophysical mechanisms are involved in the tectonic activities of these regions. However, GRACE solutions are conducted over a larger spatial scale and are able to show a difference between southern and northern areas and a mass redistribution of land water storage. 展开更多
关键词 North China Ground-based gravimetry Gravity Recovery and Climate Experiment(GRACE) Polynomial fitting method Gravity changes rate Tectonic activities Geophysical mechanisms Mass redistribution
原文传递
A full-dimensional analytical potential energy surface for the F+CH_4→HF+CH_3 reaction
19
作者 杨传路 王美山 +2 位作者 刘文旺 张志红 马晓光 《Chinese Physics B》 SCIE EI CAS CSCD 2013年第6期314-321,共8页
A full-dimensional analytical potential energy surface (APES) for the F + CH4 →HF + CH3 reaction is developed based on 7127 ab initio energy points at the unrestricted coupled-cluster with single, double, and per... A full-dimensional analytical potential energy surface (APES) for the F + CH4 →HF + CH3 reaction is developed based on 7127 ab initio energy points at the unrestricted coupled-cluster with single, double, and perturbative triple excitations. The correlation-consistent polarized triple-split valence basis set is used. The APES is represented with a many-body expansion containing 239 parameters determined by the least square fitting method. The two-body terms of the APES are fitted by potential energy curves with multi-reference configuration interaction, which can describe the diatomic molecules (CH, H2, HF, and CF) accurately. It is found that the APES can reproduce the geometry and vibrational frequencies of the saddle point better than those available in the literature. The rate constants based on the present APES support the experimental results of Moore et al. [Int. J. Chem. Kin. 26, 813 (1994)]. The analytical first-order derivation of energy is also provided, making the present APES convenient and efficient for investigating the title reaction with quasiclassical trajectory calculations. 展开更多
关键词 analytical potential energy surface least square fitting method UCCSD(T) F CH4 →HF CH3reaction
原文传递
上一页 1 2 下一页 到第
使用帮助 返回顶部