Full-dimensional multi-state simulation of the photodissociation of thioanisole
نویسندگان
چکیده
منابع مشابه
Full-dimensional ground- and excited-state potential energy surfaces and state couplings for photodissociation of thioanisole.
Analytic potential energy surfaces (PESs) and state couplings of the ground and two lowest singlet excited states of thioanisole (C6H5SCH3) are constructed in a diabatic representation based on electronic structure calculations including dynamic correlation. They cover all 42 internal degrees of freedom and a wide range of geometries including the Franck-Condon region and the reaction valley al...
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ژورنال
عنوان ژورنال: The Journal of Chemical Physics
سال: 2017
ISSN: 0021-9606,1089-7690
DOI: 10.1063/1.4994923