2009/02/17 by Romain Guérout, R. Guérout, Pavel Soldan +7
Physics and Astronomy · #Alkali metal #Cold Atom Physics and Bose-Einstein Condensates #Context (archaeology) #Ionic bonding #Quantum #Quantum chaos and dynamical systems #Quantum chemistry #Quantum, superfluid, helium dynamics #Triatomic molecule #Trimer #Ultracold atom #physics.atm-clus #physics.chem-ph
paper · pdf · doi:10.1002/qua.22304
arxiv created 2009/02/17 · openalex publication_date 2009/06/23 · arxiv updated 2015/05/12 · openalex created_date 2016/06/24 · openalex updated_date 2026/08/05
Abstract The present article is related to a talk presented during the Symposium on Coherent Control and Ultracold Chemistry held during the Sixth Congress of the International Society for Theoretical Chemical Physics (ISTCP‐VI, July 2008). The talk was entitled “Electronic structure properties of alkali dimers and trimers. Prospects for alignment of ultracold molecules.” Here we report on the electrostatic repulsion forces of the ionic cores at short separation, involved when the potential energy surfaces of alkali trimers are calculated with a quantum chemistry approach based on effective large‐core potentials for ionic core description. We demonstrate that such forces in the triatomic molecule can be obtained as the sum of three pairwise terms. We illustrate our results on the lowest electronic states of Cs 3 , which are computed for the first time within a full configuration interaction based on a large Gaussian basis set. As a preliminary section, we also propose a brief introduction about the importance of alkali trimer systems in the context of cold and ultracold molecules. © 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2009