Ab initio calculation of P,T-odd effects in YbF molecule

被引：27
|
作者：
Nayak, MK [1 ]
Chaudhuri, RK [1 ]
机构：
[1] Indian Inst Astrophys, NAPP Grp, Bangalore 560034, Karnataka, India
来源：
CHEMICAL PHYSICS LETTERS | 2006年 / 419卷 / 1-3期
关键词：
D O I：
10.1016/j.cplett.2005.11.065
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：
A fully-relativistic restricted active space (RAS) configuration interaction (0) approach is employed to compute the P,T-odd interaction constant W-d of the ground ((2)Sigma) state of YbF. A series of increasingly sophisticated Cl space yields a best estimate of W-d = -1.088 X 10(25) Hz/e-cm. The Cl space that yields the best estimate of W-d is also used to compute other molecular properties, all of which are found to be in good agreement with experiment. (c) 2005 Elsevier B.V. All rights reserved.
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页码：191 / 194
页数：4
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