Theoretical studies of the structure and thermochemistry of FO2 radical: Comparison of Mo/ller–Plesset perturbation, complete‐active‐space self‐consistent‐field, and quadratic configuration interaction methods

1992 ◽  
Vol 96 (4) ◽  
pp. 2861-2867 ◽  
Author(s):  
J. S. Francisco ◽  
Y. Zhao ◽  
W. A. Lester ◽  
I. H. Williams
Keyword(s):  
Configuration Interaction ◽  
Theoretical Studies ◽  
Complete Active Space ◽  
Active Space ◽  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field

The Study of Bond Selective Photochemistry in CH2BrCl

2013 ◽  
Vol 699 ◽  
pp. 107-110
Author(s):  
Lan Li ◽  
Zong He Li
Keyword(s):  
Configuration Interaction ◽  
Oscillator Strengths ◽  
Bond Breaking ◽  
Complete Active Space ◽  
Active Space ◽  
Hartree Fock ◽  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field

The photodissociation of chlorobromomethane (CH2BrCl) has been studied using unrestricted Hartree-Fock (UHF), configuration-interaction-singles (CIS), and complete active space self-consistent field (CASSCF) levels. The result of oscillator strengths indicate that the photochemistry reactions of CH2BrCl are processes where the n(Br)→σ*(C-Br) transition are excited to repulsive states leading to direct carbon-bromine bond breaking reactions. And the 1A’ →1A’ state is the important transition in photolysis of chlorobromomethane.

Sign in / Sign up

Export Citation Format

Share Document