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Nuclear Wavepacket Study on Unimolecular Reactions of Hydrogen Cyanide Excited by Femtosecond Pulsed Lasers
Author(s) -
Umeda Hiroaki,
Fujimura Yuichi
Publication year - 1995
Publication title -
journal of the chinese chemical society
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.329
H-Index - 45
eISSN - 2192-6549
pISSN - 0009-4536
DOI - 10.1002/jccs.199500047
Subject(s) - chemistry , wave packet , femtosecond , dissociation (chemistry) , excited state , atomic physics , hydrogen , hydrogen cyanide , potential energy surface , laser , dipole , ab initio , molecular physics , optics , physics , organic chemistry , biochemistry
The unimolecular reaction dynamics of hydrogen cyanide (HCN) induced by IR multiphoton, femtosecond excitations was studied on the basis of the nuclear wavepacket theory. Both hydrogen dissociation and migration of HCN are taken into account. In evaluating the propagation of the wavepackets in the two‐dimensional potential surface, position grid and eigenfunction basis sets were adopted for the dissociation and hydrogen migration coordinates, respectively. The ground state potential energy function and the dipole moment function calculated by using a MCSCF ab‐initio procedure were used. Laser‐intensity dependencies of the dissociation and hydrogen migration probabilities were evaluated. Effects of mode‐couplings on the hydrogen migration were examined.