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Calculations of transition and permanent dipole moments of heteronuclear alkali dimers NaK, NaRb and NaCs.

Calculations of transition and permanent dipole moments of heteronuclear alkali dimers NaK, NaRb and NaCs.

Authors :
Aymar, M.
Dulieu, O.
Source :
Molecular Physics. 6/10/2007, Vol. 105 Issue 11/12, p1733-1742. 10p. 1 Chart, 7 Graphs.
Publication Year :
2007

Abstract

Obtaining ultracold samples of dipolar molecules is a current challenge which requires an accurate knowledge of their electronic properties to guide the ongoing experiments. In this paper, we calculate permanent dipole moments and transition dipole moments for excited states for alkali dimers NaK, NaRb and NaCs using a standard quantum chemistry approach based on pseudopotentials for atomic core representation, Gaussian basis sets, and effective terms for core polarization effects. We provide an extensive set of data concerning transitions among the first seven molecular states of each symmetry 1Σ+, 3Σ+, 1Π, 3Π. The accuracy of our results is generally improved compared to previous similar calculations on NaK, while they are found to be in good agreement with the few NaRb states calculated with other methods. Results for NaCs transition dipole moments are given here for the first time. [ABSTRACT FROM AUTHOR]

Details

Language :
English
ISSN :
00268976
Volume :
105
Issue :
11/12
Database :
Academic Search Index
Journal :
Molecular Physics
Publication Type :
Academic Journal
Accession number :
26862456
Full Text :
https://doi.org/10.1080/00268970701494016