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

Please use this identifier to cite or link to this item: http://hdl.handle.net/2248/3394

Title:	Ab initio calculation of P,T-odd effects in YbF molecule
Authors:	Nayak, M Chaudhuri, R. K
Keywords:	Ab initio YbF molecule
Issue Date:	Feb-2006
Publisher:	Elsevier
Citation:	Chemical Physics Letters, Vol. 419, No. 1 - 3, pp. 191 - 194
Abstract:	A fully-relativistic restricted active space (RAS) configuration interaction (CI) approach is employed to compute the P,T-odd interaction constant Wd of the ground (2Σ) state of YbF. A series of increasingly sophisticated CI space yields a best estimate of Wd = −1.088 × 1025 Hz/e-cm. The CI space that yields the best estimate of Wd is also used to compute other molecular properties, all of which are found to be in good agreement with experiment.
Description:	Restricted Access
URI:	http://hdl.handle.net/2248/3394
ISSN:	0009-2614
Appears in Collections:	IIAP Publications

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