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
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.
