The stereodynamics of the C^NO reaction is investigated at O.06eV by means of the quasi-classical trajectory method on a recent ab initio 4^A＂ potential energy surface （PES）. The influences of rotation excitation ...The stereodynamics of the C^NO reaction is investigated at O.06eV by means of the quasi-classical trajectory method on a recent ab initio 4^A＂ potential energy surface （PES）. The influences of rotation excitation （j = 0 -3） on stereodynamics are discussed. The obtained stereodynamical information is compared with the previously reported results on the 2A′ and 2^A＂ PESs to give a full insight into the chemical stereodynamics of the title reaction.展开更多
An angular momentum projected potential-energy-surface （PES） calculation, which takes both rotational symmetry restoration and multi-quasiparticle excitation into account, is developed by using the macroscopic-micro...An angular momentum projected potential-energy-surface （PES） calculation, which takes both rotational symmetry restoration and multi-quasiparticle excitation into account, is developed by using the macroscopic-microscopic model and the projected shell model （PSM）. Within this method, it may become possible to modify the excitation spectra which are influenced by shape-softness of nuclei, including high-K states. As our first example, this method is adopted to study the collective and multi-quasiparticle excitations of 178Hf~ and the results are in good agreement with the existing experimental data. In addition, as for the dominant structure of non- collective 6＋ bands, the conflict between experimental result and the previous PSM calculation is clarified.展开更多
The close-coupling method is utilized to calculate partial cross sections for elastic and inelastic scattering of He atoms with HX （X=F, Cl, Br） molecule based on the CCSD （T） potential energy surfaces obtained in...The close-coupling method is utilized to calculate partial cross sections for elastic and inelastic scattering of He atoms with HX （X=F, Cl, Br） molecule based on the CCSD （T） potential energy surfaces obtained in the previous research. The calculation is performed at the incident energy of 200 me V. The rationality of our results has been confirmed by comparison with the available theoretical results. The tendency of the elastic and inelastic rotational excitation partial wave cross sections varying with the reduced mass of the three systems is obtained.展开更多
The lifetimes of a decays of the recently produced isotopes of the elements 112, 114, 116 and the element ^294118 and of some decay products have been calculated theoretically within the Wentzel-Kramers-Brillouin appr...The lifetimes of a decays of the recently produced isotopes of the elements 112, 114, 116 and the element ^294118 and of some decay products have been calculated theoretically within the Wentzel-Kramers-Brillouin approximation. The a decay barriers have been determined in the quasimolecular shape path within a generalized liquid drop model including the proximity effects between nuclei in a neck, the mass and charge asymmetry and the precise nuclear radius. These calculations provide reasonable estimates for the observed a decay lifetimes. The calculated results have been compared with the results of the density-dependent M3Y effective interaction and the experimental data. It is indicated that the theoretical foundation of the generalized liquid drop model is as good as that of the microscopic DDM3Y model, at least in the sense of predicting the T1/2 values as long as one uses a correct a decay energy. The half lives of these new nuclei are well tested from the consistence of the macroscopic, the microscopic and the experimental data.展开更多
This paper performs multi-reference second-order perturbation theory calculations on the ground state and a number of low-lying excited states of HSCH3 molecule, and calculates the vertical excitation energies and low...This paper performs multi-reference second-order perturbation theory calculations on the ground state and a number of low-lying excited states of HSCH3 molecule, and calculates the vertical excitation energies and low-energy potential-energy curves, based on which the photodissociation channels of HSCH3 at 193,222,248 nm are clarified.展开更多
Configuration-constrained potential-energy-surface calculations have been performed to investigate the K isomerism in the proton-rich A～ 80 mass region. An abundance of high-K states are predicted. These high-K state...Configuration-constrained potential-energy-surface calculations have been performed to investigate the K isomerism in the proton-rich A～ 80 mass region. An abundance of high-K states are predicted. These high-K states arise from two and four-quasi-particle excitations, with K^π= 8^＋ and K^π= 16^＋, respectively. Their excitation energies are comparatively low, making them good candidates for long-lived isomers. Since most nuclei under study are prolate spheroids in their ground states, the oblate shapes of the predicted high-K states may indicate a combination of K isomerism and shape isomerism.展开更多
基金Supported by the National Natural Science Foundation of China under Grant No 11204392the Scientific and Technological Research Program of Chongqing Municipal Education Commission under Grant Nos KJ1400920 and KJ130821
文摘The stereodynamics of the C^NO reaction is investigated at O.06eV by means of the quasi-classical trajectory method on a recent ab initio 4^A＂ potential energy surface （PES）. The influences of rotation excitation （j = 0 -3） on stereodynamics are discussed. The obtained stereodynamical information is compared with the previously reported results on the 2A′ and 2^A＂ PESs to give a full insight into the chemical stereodynamics of the title reaction.
基金supported by Natural Science Foundation of China (Nos. 10735010, 10975006)the Chinese Major State Basic Research Development Program (No. 2007CB815000)
文摘An angular momentum projected potential-energy-surface （PES） calculation, which takes both rotational symmetry restoration and multi-quasiparticle excitation into account, is developed by using the macroscopic-microscopic model and the projected shell model （PSM）. Within this method, it may become possible to modify the excitation spectra which are influenced by shape-softness of nuclei, including high-K states. As our first example, this method is adopted to study the collective and multi-quasiparticle excitations of 178Hf~ and the results are in good agreement with the existing experimental data. In addition, as for the dominant structure of non- collective 6＋ bands, the conflict between experimental result and the previous PSM calculation is clarified.
基金Supported by the National Natural Science Foundation of China under Grant No 10676025, the Natural Science Foundation of the Anhui Higher Education Institutions of China, and the Specialized Research Fund for the Doctoral Programme of Higher Education of China under Grant No 20050610010.
文摘The close-coupling method is utilized to calculate partial cross sections for elastic and inelastic scattering of He atoms with HX （X=F, Cl, Br） molecule based on the CCSD （T） potential energy surfaces obtained in the previous research. The calculation is performed at the incident energy of 200 me V. The rationality of our results has been confirmed by comparison with the available theoretical results. The tendency of the elastic and inelastic rotational excitation partial wave cross sections varying with the reduced mass of the three systems is obtained.
基金Supported by the Major State Basic Research and Development Programme of China under Contract No G2000077400, the National Natural Science Foundation of China under Grant Nos 10505016, 10235020, 10235030, 10275094, 10075080 and 10575119, the Knowledge Innovation Project of Chinese Academy of Sciences under Grant No KJCX2-SW-N02, National Key Programme for Basic Research of the Ministry of Science and Technology under Grant Nos 2001CCB01200 and 2002CCB00200, and the DFG of Germany.
文摘The lifetimes of a decays of the recently produced isotopes of the elements 112, 114, 116 and the element ^294118 and of some decay products have been calculated theoretically within the Wentzel-Kramers-Brillouin approximation. The a decay barriers have been determined in the quasimolecular shape path within a generalized liquid drop model including the proximity effects between nuclei in a neck, the mass and charge asymmetry and the precise nuclear radius. These calculations provide reasonable estimates for the observed a decay lifetimes. The calculated results have been compared with the results of the density-dependent M3Y effective interaction and the experimental data. It is indicated that the theoretical foundation of the generalized liquid drop model is as good as that of the microscopic DDM3Y model, at least in the sense of predicting the T1/2 values as long as one uses a correct a decay energy. The half lives of these new nuclei are well tested from the consistence of the macroscopic, the microscopic and the experimental data.
基金Project supported by the National Natural Science Foundation of China (Grant Nos 10604022 and 60278009)
文摘This paper performs multi-reference second-order perturbation theory calculations on the ground state and a number of low-lying excited states of HSCH3 molecule, and calculates the vertical excitation energies and low-energy potential-energy curves, based on which the photodissociation channels of HSCH3 at 193,222,248 nm are clarified.
基金Supported by National Key Basic Research Program of China(2013CB834402)National Natural Science Foundation of China(11235001,11320101004 and 11575007)
文摘Configuration-constrained potential-energy-surface calculations have been performed to investigate the K isomerism in the proton-rich A～ 80 mass region. An abundance of high-K states are predicted. These high-K states arise from two and four-quasi-particle excitations, with K^π= 8^＋ and K^π= 16^＋, respectively. Their excitation energies are comparatively low, making them good candidates for long-lived isomers. Since most nuclei under study are prolate spheroids in their ground states, the oblate shapes of the predicted high-K states may indicate a combination of K isomerism and shape isomerism.
