TY - JOUR
T1 - Ab initio potential energy surfaces for rotational excitation of CN product in the A-band photodissociation of ICN
AU - Yabushita, Satoshi
AU - Morokuma, Keiji
N1 - Funding Information:
The authors are grateful to Professor R.N. Zare and Dr. J.F. Black for making a series of their experimental results available before publication. They also thank Dr. E.M. Goldfield, Professor R.M. Pitzer, Professor P.L. Houston and Professor G.S. Ezra for valuable information and discussions. This work was supported by the Joint Studies Program ( 1988-1990) of the Institute for Molecular Science. All the calculations were carried out with the HITAC-S820/ 80 and M680H computers at IMS.
PY - 1990/12/21
Y1 - 1990/12/21
N2 - Potential energy surfaces of low-lying excited states of ICN have been calculated for linear and bent dissociation using the ab initio spin-orbit CI method with the effective spin-orbit Hamiltonian. Contrary to popular belief, all the relevant excited surfaces are bent in the Franck-Condon region and a conical intersection is found at a longer C-I distance, 2.70 Å. Based on the calculated surfaces, we propose a new model for the photodissociation dynamics.
AB - Potential energy surfaces of low-lying excited states of ICN have been calculated for linear and bent dissociation using the ab initio spin-orbit CI method with the effective spin-orbit Hamiltonian. Contrary to popular belief, all the relevant excited surfaces are bent in the Franck-Condon region and a conical intersection is found at a longer C-I distance, 2.70 Å. Based on the calculated surfaces, we propose a new model for the photodissociation dynamics.
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U2 - 10.1016/0009-2614(90)85574-V
DO - 10.1016/0009-2614(90)85574-V
M3 - Article
AN - SCOPUS:0000763144
SN - 0009-2614
VL - 175
SP - 518
EP - 524
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 5
ER -