THE NUCLEAR-QUADRUPOLE MOMENT OF CS-133 - ACCURATE RELATIVISTIC COUPLED-CLUSTER CALCULATIONS FOR CSF WITHIN THE POINT-CHARGE MODEL FOR NUCLEAR-QUADRUPOLE MOMENTS

Citation
M. Pernpointner et al., THE NUCLEAR-QUADRUPOLE MOMENT OF CS-133 - ACCURATE RELATIVISTIC COUPLED-CLUSTER CALCULATIONS FOR CSF WITHIN THE POINT-CHARGE MODEL FOR NUCLEAR-QUADRUPOLE MOMENTS, The Journal of chemical physics, 108(16), 1998, pp. 6739-6747
Citations number
40
Categorie Soggetti
Physics, Atomic, Molecular & Chemical
ISSN journal
00219606
Volume
108
Issue
16
Year of publication
1998
Pages
6739 - 6747
Database
ISI
SICI code
0021-9606(1998)108:16<6739:TNMOC->2.0.ZU;2-R
Abstract
The nuclear quadrupole moment (NQM) of the 133 isotope of Cs is not ac curately known. This is due to the fact that the electric field gradie nt (EFG) of Ca for the 6p(1 2)P(3/2) excited state was only estimated from the 6p(r(-3)) expectation value using Hartree-Slater calculations . CsF microwave data yield a very accurate nuclear quadrupole coupling constant (NQCC). We therefore decided to perform relativistic coupled cluster calculations for CsF in order to obtain a more accurate value for the Cs EFG. At the highest level of theory we obtain a NQM for th e first vibrational-rotational state of -3.43(10) mb which should be m ore accurate than the previously estimated value of -3.7(1.6) mb or -9 (4) mb. (C) 1998 American Institute of Physics.