Configuration interaction and screening in the  s  2   p  4   d  and  sp  6  configurations | Zendy

Yafet Y. | Zendy; Watson R. E. | Zendy

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Configuration interaction and screening in the s 2 p 4 d and sp 6 configurations

Author(s) -

Yafet Y.,

Watson R. E.

Publication year - 2009

Publication title -

international journal of quantum chemistry

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.484

H-Index - 105

eISSN - 1097-461X

pISSN - 0020-7608

DOI - 10.1002/qua.560070713

Subject(s) - configuration interaction , mixing (physics) , excited state , matrix (chemical analysis) , order (exchange) , value (mathematics) , term (time) , physics , atomic physics , work (physics) , chemistry , quantum mechanics , mathematics , statistics , finance , chromatography , economics

The method of Racah and Stein is applied to the calculation of second‐order configuration interaction in the open shells sp 6 and s 2 p 4 d. The excited configuration sp 4 d 2 is found to be important in screening the matrix element G 1 ( ps ; dp ) which is responsible for the mixing of sp 6 and s 2 p 4 d , 2 S. This mixing is calculated. The second‐order interaction strongly affects the value of G 3 ( p , d ) deduced from term analysis of the configuration s 2 p 4 d and brings it into agreement with theory. However, the value of G 1 ( p , d ) shows only a small improvement, indicating the need for further work on this configuration.

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