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

Modeling Photo-dissociation Dynamics of HBr+ by Vibrational Wave-packet Formalism
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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.
出处 《Chinese Journal of Chemical Physics》 SCIE CAS CSCD 2012年第3期269-276,373,共9页 化学物理学报(英文)
关键词 PHOTO-DISSOCIATION Thermal effect Fourier Grid Hamiltonian method Pulseenvelop function Bichromatic field HBr 光解动力学 形式主义 振动 双原子分子离子 波包 建模 Morse势
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