A CASPT2 investigation of the photodissociation reactions of methyl formate in the S1 and T1 states

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Title:	A CASPT2 investigation of the photodissociation reactions of methyl formate in the S1 and T1 states
Authors:	Yung-Ching Chou 周永慶
Contributors:	臺北市立教育大學應用物理暨化學系
Date:	2011-04
Issue Date:	2011-12-01 10:57:58 (UTC+8)
Abstract:	In this study, we revisit the photodissociation reactions of methyl formate in the T1 and S1 states. The geometries of the transition states of the dissociation channels to CH3O + HCO, CH3OCO + H, and CH3 + HCO2 in the S1 and T1 states are optimized at the CAS(10,8) level of theory with 6-311G(2df,2pd) and 6-31G(d,p) basis sets. According to the CASPT2 calculations, the dissociation to CH3O + HCO on the S1 surface is the dominant reaction in the photodissociation of methyl formate, and the dissociation to CH3 + HCO2 on the S1 surface is the minor one.
Relation:	Chemical Physics Letters Volume 506, Issues 4-6, 20 Pages 152-155
Appears in Collections:	[Department of Applied Physics and Chemistry] Periodical Articles

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