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J Chem Phys. 2005 May 22;122(20):204302.

Calculation of accurate permanent dipole moments of the lowest 1,3Sigma+ states of heteronuclear alkali dimers using extended basis sets.

Author information

  • 1Laboratoire Aimé Cotton, CNRS, Bâtiment 505, Campus d'Orsay, 91405 Orsay Cedex, France.

Erratum in

  • J Chem Phys. 2006 Jul 28;125(4):047101.


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.

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