Premium
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.