Relativistic modification of asymptotic configuration interaction in the carbon isoelectronic sequence

被引:5
|
作者
Koc, K
Ishikawa, Y
Kagawa, T
Kim, YK
机构
[1] UNIV PUERTO RICO,DEPT CHEM,SAN JUAN,PR 00931
[2] UNIV PUERTO RICO,CHEM PHYS PROGRAM,SAN JUAN,PR 00931
[3] NARA WOMENS UNIV,DEPT PHYS,NARA 630,JAPAN
[4] NATL INST STAND & TECHNOL,GAITHERSBURG,MD 20899
关键词
D O I
10.1016/S0009-2614(96)01174-8
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
Relativistic configuration interaction and many-body perturbation calculations have been performed on the J = 0 ground state of the carbon isoelectronic sequence up to Z = 106 (Z is nuclear charge) to establish quantitatively the way relativity alters the asymptotic configuration interaction. Although it is inappropriate to use relativistic many-body perturbation theory (RMBPT) based on a single-configuration reference state (1s(2)2s(2)2p(1/2)(2) J = 0) for low-Z members of the isoelectronic sequence due to strong mixing among several configuration states (i.e, quasi-degeneracy), the results of relativistic configuration interaction and many-body perturbation calculations demonstrate that RMBPT can be applied successfully to high-Z members in which strong mixing almost vanishes.
引用
收藏
页码:338 / 344
页数:7
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