We found a match
Your institution may have access to this item. Find your institution then sign in to continue.
- Title
Calculation of accurate permanent dipole moments of the lowest 1,3Sigma+ states of heteronuclear alkali dimers using extended basis sets.
- Authors
Aymar, M; Dulieu, O
- 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 systematically investigate the ground state and the lowest triplet state of mixed alkali dimers (involving Li, Na, K, Rb, Cs) using a standard quantum chemistry approach based on pseudopotentials for atomic core representation, Gaussian basis sets, and effective terms for core polarization effects. We emphasize on the convergence of the results for permanent dipole moments regarding the size of the Gaussian basis set, and we discuss their predicted accuracy by comparing to other theoretical calculations or available experimental values. We also revisit the difficulty to compare computed potential curves among published papers, due to the differences in the modelization of core-core interaction.
- Publication
The Journal of chemical physics, 2005, Vol 122, Issue 20, p204302
- ISSN
0021-9606
- Publication type
Journal Article
- DOI
10.1063/1.1903944