Calculation of accurate permanent dipole moments of the lowest $^{1,3} Sigma^+$ states of h.pdf

a r X i v : q u a n t - p h / 0 5 0 2 0 5 9 v 2 9 M a r 2 0 0 5 Calculation of accurate permanent dipole moments of the lowest 1,3Σ+ states of heteronuclear alkali dimers using extended basis sets M. Aymar and O. Dulieu? Laboratoire Aime? Cotton, CNRS, Ba?t. 505, Campus d’Orsay, 91405 Orsay Cedex, France (Dated: February 1, 2008) Abstract Obtaining ultracold samples of dipolar molecules is a current challenge which requires an ac- curate 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 pseudopo- tentials 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. PACS numbers: 31.15.AR, 31.15.Ct, 31.50.Be, 31.50.Df ?Electronic address: olivier.dulieu@lac.u-psud.fr 1 I. INTRODUCTION Researches on ultracold molecules are progressing very fast since a couple of years, as a growing number of research groups are now involved in this field. Indeed, ultracold molecules offer many new opportunities compared to ultracold atoms, due to their more complex struc- ture: they can carry an amount of internal energy larger by orders of magnitude than their kinetic energy, opening new areas like ultracold photochemistry [1] or also superchemistry [2, 3]. The ultimate control of elementary chemical reactions using short-pulse lasers is now foreseen [4], as both the internal and external degrees of freedom of the molecule