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Potential energy surfaces for rotational excitation of CH3 product in photodissociation of CH3I

✍ Scribed by Satoshi Yabushita; Keiji Morokuma

Publisher: Elsevier Science
Year: 1988
Tongue: English
Weight: 389 KB
Volume: 153
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(88)85253-9

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✦ Synopsis

Potential energy surfaces of low-lying excited states of CH,I have been calculated for symmetric (C,, ) and bent (C,) dissociation using the ab initio Cl method with the effective spin-orbit Hamiltonian. A small but significant bending torque arises for the A' surfaces near the 3E-2A, conical intersection. which can be the origin of the CHJ rotatronal excitation observed in CH,l

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