Modeling Photo-dissociation Dynamics of HBr＋ by Vibrational Wave-packet Formalism  

作　　者：Chandan Kumar Mondal Bikram Nath 

机构地区：[1]Department of Chemistry, Physical Chemistry Section, Jadavpur University, Kolkata 700032, India

出　　处：《Chinese Journal of Chemical Physics》2012年第3期269-276,373,共9页化学物理学报（英文）

摘　　要：Photo dissociation dynamics of diatomic molecular ion HBr＋ interacting with ultra fast laser pulses of different envelop function has been presented both in zero and non zero temperature environment. The calculations pertain primarily to the ground electronic state of the molecular ion HBr＋. The used potential of HBr＋ is calibrated with the help of the ab initio theoretical calculation at the CCSD/6-311＋＋G（3df, 2pd） level and then fitted with appropriate Morse parameters. The numerical bound states vibrational eigenvalues obtained by the time independent Fourier Grid Hamiltonian method have been compared with analytical values of the fitted Morse potential. The effect of temperature, pulse envelops function, and light intensity on the dissociation process has been explored.

关 键 词：PHOTO-DISSOCIATION Thermal effect Fourier Grid Hamiltonian method Pulseenvelop function Bichromatic field 

分 类 号：O623.736[理学—有机化学] X592[理学—化学]