We give a detailed examination of potential energy curves of the singlet and triplet states of CFC1 correlated with the lowest three dissociation limits. The calculations are carried out at the internally contracted m...We give a detailed examination of potential energy curves of the singlet and triplet states of CFC1 correlated with the lowest three dissociation limits. The calculations are carried out at the internally contracted multi- reference configuration interaction/cc-pV（T＋d）Z level with the other two geometric parameters fixed at the state equilibrium conformation. The vertical transition energy, the oscillator strength, the main configuration and the electron transition are also investigated at the same level.展开更多
The potential energy curves of the ground state X2∑＋g of the fluorine molecule have been accurately reconstructed employing the Ryderg-Klein-Rees （RKR） method extrapolated by a Hulburt and Hirschfeler potential fu...The potential energy curves of the ground state X2∑＋g of the fluorine molecule have been accurately reconstructed employing the Ryderg-Klein-Rees （RKR） method extrapolated by a Hulburt and Hirschfeler potential function for longer internuclear distances. Solving the corresponding radial one-dimensional Schr？dinger equation of nuclear motion yields 22 bound vibrational levels above v=0. The comparison of these theoretical levels with the experimental data yields a mean absolute deviation of about 7.6 cm^-1 over the 23 levels. The highest vibrational level energy obtained using this method is 13308.16 cm？1 and the relative deviation compared with the experimental datum of 13408.49 cm^-1 is only 0.74%. The value from our method is much closer and more accurate than the value obtained by the quantum mechanical ab initio method by Bytautas. The reported agreement of the vibrational levels and dissociation energy with experiment is contingent upon the potential energy curve of the F2 ground state.展开更多
The analytical potential energy function of HDO is constructed at first using the many-body expansion method. The reaction dynamics of O＋HD （v = 0, j = 0） in five product channels are all studied by quasi-classical...The analytical potential energy function of HDO is constructed at first using the many-body expansion method. The reaction dynamics of O＋HD （v = 0, j = 0） in five product channels are all studied by quasi-classical trajectory （QCT） method. The results show that the long-lived complex compound HDO is the dominant product at low collision energy. With increasing collision energy, O＋HD → OH＋D and O＋HD → OD＋H exchange reactions will occur with remarkable characteristics, such as near threshold energies, different reaction probabilities, and different reaction cross sections, implying the isotopic effect between H and D. With further increasing collision energy （e.g., up to 502.08 kJ/mol）, O＋HD → O＋H＋D will occur and induce the complete dissociation into single O, H, and D atoms.展开更多
We solve the DufRn-Kemmer-Petiau（DKP） equation in the presence of Hartmann ring-shaped potential in（3＋l）-dimensional space-time.We obtain the energy eigenvalues and eigenfunctions by the Nikiforov-Uvarov（NU）met...We solve the DufRn-Kemmer-Petiau（DKP） equation in the presence of Hartmann ring-shaped potential in（3＋l）-dimensional space-time.We obtain the energy eigenvalues and eigenfunctions by the Nikiforov-Uvarov（NU）method.展开更多
An improved variable cross‐section cantilever beam model for evaluating the time‐varying mesh stiffness(TVMS)of the perfect gear tooth is developed in which the tooth number of driving gear is less than 42 and that ...An improved variable cross‐section cantilever beam model for evaluating the time‐varying mesh stiffness(TVMS)of the perfect gear tooth is developed in which the tooth number of driving gear is less than 42 and that of driven is more than 42.The TVMS obtained by the proposed method is compared with the result without considering the misalignment between the base circle and gear root.Four types of root crack models and changes inTVMS of 13‐crack levels are presented.The fault vibration characteristic of a single‐stage spur gear reducer with root crack is ana-lyzed and the correctness is qualitatively verified by the vibration signals of an experimental gearbox with crack or missing failure.The results presented in this paper are of great significance for a deep understanding of the possible causes of vibration and noise of gears and provide a theoretical foundation for the fault diagnosis of the gearbox.展开更多
基金Supported by the National Natural Science Foundation of China under Grant No 11447148
文摘We give a detailed examination of potential energy curves of the singlet and triplet states of CFC1 correlated with the lowest three dissociation limits. The calculations are carried out at the internally contracted multi- reference configuration interaction/cc-pV（T＋d）Z level with the other two geometric parameters fixed at the state equilibrium conformation. The vertical transition energy, the oscillator strength, the main configuration and the electron transition are also investigated at the same level.
基金This work was supported by the National Natural Science Foundation of China （No.20273066）.
文摘The potential energy curves of the ground state X2∑＋g of the fluorine molecule have been accurately reconstructed employing the Ryderg-Klein-Rees （RKR） method extrapolated by a Hulburt and Hirschfeler potential function for longer internuclear distances. Solving the corresponding radial one-dimensional Schr？dinger equation of nuclear motion yields 22 bound vibrational levels above v=0. The comparison of these theoretical levels with the experimental data yields a mean absolute deviation of about 7.6 cm^-1 over the 23 levels. The highest vibrational level energy obtained using this method is 13308.16 cm？1 and the relative deviation compared with the experimental datum of 13408.49 cm^-1 is only 0.74%. The value from our method is much closer and more accurate than the value obtained by the quantum mechanical ab initio method by Bytautas. The reported agreement of the vibrational levels and dissociation energy with experiment is contingent upon the potential energy curve of the F2 ground state.
基金Project supported by the National Natural Science Foundation of China (Grant No 10676022)
文摘The analytical potential energy function of HDO is constructed at first using the many-body expansion method. The reaction dynamics of O＋HD （v = 0, j = 0） in five product channels are all studied by quasi-classical trajectory （QCT） method. The results show that the long-lived complex compound HDO is the dominant product at low collision energy. With increasing collision energy, O＋HD → OH＋D and O＋HD → OD＋H exchange reactions will occur with remarkable characteristics, such as near threshold energies, different reaction probabilities, and different reaction cross sections, implying the isotopic effect between H and D. With further increasing collision energy （e.g., up to 502.08 kJ/mol）, O＋HD → O＋H＋D will occur and induce the complete dissociation into single O, H, and D atoms.
文摘We solve the DufRn-Kemmer-Petiau（DKP） equation in the presence of Hartmann ring-shaped potential in（3＋l）-dimensional space-time.We obtain the energy eigenvalues and eigenfunctions by the Nikiforov-Uvarov（NU）method.
基金National Natural Science Foundation of China,Grant/Award Numbers:11790282,12032017,11802184,11902205,12002221S&T Program of Hebei,Grant/Award Number:20310803DNatural Science Foundation of Hebei Province,Grant/Award Number:A2020210028。
文摘An improved variable cross‐section cantilever beam model for evaluating the time‐varying mesh stiffness(TVMS)of the perfect gear tooth is developed in which the tooth number of driving gear is less than 42 and that of driven is more than 42.The TVMS obtained by the proposed method is compared with the result without considering the misalignment between the base circle and gear root.Four types of root crack models and changes inTVMS of 13‐crack levels are presented.The fault vibration characteristic of a single‐stage spur gear reducer with root crack is ana-lyzed and the correctness is qualitatively verified by the vibration signals of an experimental gearbox with crack or missing failure.The results presented in this paper are of great significance for a deep understanding of the possible causes of vibration and noise of gears and provide a theoretical foundation for the fault diagnosis of the gearbox.
