Combined CASSCF and MR-CI study on photoinduced dissociation and isomerization of acryloyl Chloride

Authors :: Gang-Long Cui
Qian-Song Li
Feng Zhang
Wei-Hai Fang
Jian-Guo Yu
Source :: Journal of Physical Chemistry A. Oct 26, 2006, Vol. 110 Issue 42, 11839-11846
Publication Year :: 2006
Abstract: The potential energy surfaces of isomerization and dissociation reactions for acryloyl chloride (CH2CHCOCI) in the S0, T1, T2 and S1 states are mapped with density functional theory, CASSCF, MP2, and MR-CI calculations. The T1, T2, and S1 states are respectively characterized as (super 3)pipi*, (super 3)npi3*, and (super 1)npi* in nature on the basis of the CASSCF wave functions and their electronic population.

Subjects :: Density functionals -- Usage
Chemical reactions -- Analysis
Chlorides -- Electric properties
Dichloropropane -- Electric properties
Isomerization -- Analysis
Chemicals, plastics and rubber industries

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