Photodissociation of acetic acid in the gas phase: an ab initio study.
Photodissociation of acetic acid in the gas phase was investigated using ab initio molecular orbital methods. The stationary structures on the ground-state potential energy surfaces were mainly optimized at the MP2 level of theory, while those on the excited-state surfaces were determined by complete active space SCF calculations with a correlation-consistent basis set of cc-pVDZ. The reaction pathways leading to different photoproducts are characterized on the basis of the computed potential energy surfaces and surface crossing points. The calculations reproduce the experimental results well and provide additional insight into the mechanism of the ultraviolet photodissociation of acetic acid and related compounds.
Fang
Wei-Hai
WH
Department of Chemistry, The University of Hong Kong, Pokfulam Road, Hong Kong, P. R. China. fangwh@bnu.edu.cn
Liu
Ruo-Zhuang
RZ
Zheng
Xuming
X
Phillips
David Lee
DL