Chandan Kumar Mondal, Bikram Nath. Modeling Photo-dissociation Dynamics of HBr+ by Vibrational Wave-packet Formalism[J]. Chinese Journal of Chemical Physics , 2012, 25(3): 269-276. doi: 10.1088/1674-0068/25/03/269-276
Citation: Chandan Kumar Mondal, Bikram Nath. Modeling Photo-dissociation Dynamics of HBr+ by Vibrational Wave-packet Formalism[J]. Chinese Journal of Chemical Physics , 2012, 25(3): 269-276. doi: 10.1088/1674-0068/25/03/269-276

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

doi: 10.1088/1674-0068/25/03/269-276
Funds:  The authors thank Dr. P. Sarkar from Visva-Bharati University for fruitful discussions. The authors also thank University Grants Commission, Government of India, for financial support through CAS program.
  • Received Date: 2012-01-21
  • 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.
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Modeling Photo-dissociation Dynamics of HBr+ by Vibrational Wave-packet Formalism

doi: 10.1088/1674-0068/25/03/269-276
Funds:  The authors thank Dr. P. Sarkar from Visva-Bharati University for fruitful discussions. The authors also thank University Grants Commission, Government of India, for financial support through CAS program.

Abstract: 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.

Chandan Kumar Mondal, Bikram Nath. Modeling Photo-dissociation Dynamics of HBr+ by Vibrational Wave-packet Formalism[J]. Chinese Journal of Chemical Physics , 2012, 25(3): 269-276. doi: 10.1088/1674-0068/25/03/269-276
Citation: Chandan Kumar Mondal, Bikram Nath. Modeling Photo-dissociation Dynamics of HBr+ by Vibrational Wave-packet Formalism[J]. Chinese Journal of Chemical Physics , 2012, 25(3): 269-276. doi: 10.1088/1674-0068/25/03/269-276

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