Dynamics study of a three-fold pseudo-Jahn-Teller system using the extended Longuet-Higgins formalism

Journal of Chemical Sciences

Biplab Sarkar1¹  A J C Varandas1¹ 

[1] Departmento de Química, Universidade de Coimbra, 3004 535 Coimbra, Portugal$$

关键词: Born-Oppenheimer approximation;    geometrical phase effect;    extended Longuet-Higgins theorem.;   

DOI  :  

来源: Indian Academy of Sciences

【 摘 要 】

An extended Longuet-Higgins formalism recently utilized to obtain generalized Born-Oppenheimer equations including the geometrical phase effect has been used to study a three-fold pseudo-Jahn-Teller type electronic degeneracy. The results of dynamics calculations carried out with the novel formalism are compared with Born-Oppenheimer (geometrical phase ignored), extended Born-Oppenheimer, and coupled three-state ones for the same system. The theory shows unprecedented simplicity while depicting all features.

【 授权许可】

Unknown