✦ LIBER ✦

Ab initio potential energy surfaces for rotational excitation of CN product in the A-band photodissociation of ICN

✍ Scribed by Satoshi Yabushita; Keiji Morokuma

Publisher: Elsevier Science
Year: 1990
Tongue: English
Weight: 626 KB
Volume: 175
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(90)85574-v

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✦ Synopsis

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 Hamiltoman. 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 A. Based on the calculated surfaces, we propose a new model for the photodissociation dynamics.

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