Block correlated coupled cluster theory with a complete active-space self-consistent-field reference function: The formulation and test applications for single bond breaking

2007 ◽  
Vol 127 (20) ◽  
pp. 204108 ◽  
Author(s):  
Tao Fang ◽  
Shuhua Li
Keyword(s):  
Coupled Cluster ◽  
Bond Breaking ◽  
Single Bond ◽  
Coupled Cluster Theory ◽  
Cluster Theory ◽  
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.

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