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The Structure of low-lying electromic states of the polar Rb2Cs trimer based on ab initio calculations
Russian version
Bormotova E. A. 1, Likharev A. S.1, Kopylov K. E.2,3, Krotov V. V.2,3, Kozlov S. V.1, Stolyarov A. V. 1
1Department of Chemistry, Lomonosov Moscow State University, Moscow, Russia
2University Gymnasium, Lomonosov Moscow State University, Moscow, Russia
3Research Computing Center, Lomonosov Moscow State University, Moscow, Russia
Email: bormotova.e.a@gmail.com, avstol@gmail.com
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Ab initio quantum chemical calculations of the electronic structure of the ground and low-lying doublet and quartet states of the Rb2Cs molecule were performed, as a result of which 3D potential energy* 1 surfaces (PES) were obtained simulating the approach of a Rb atom towards a RbCs dimer aimed at bothe the Cs atom and the Rb atom at different angles of attack varying in the range from 10o to 180o. It is shown that the ground state of the heteronuclear trimer (1)2A' exhibits an avoided crossong with the first excited (2)2A' state near the equilibrium geometry, therefore the ground state of Rb2Cs cannot be described within the framework of the traditional adiabatic approximation. For all 12 electronic states studied, equilibrium parameters corresponding to the C2v point group were determined. The constructed PES can be used for quantum calculation of collision cross sections and rate constants for the reaction of an RbCs dimer with a Rb atom, as well as conducting detailed analyses of the rovibronic structure of the trimer by solving the 3D vibrational-rotational Schrödinger equation in order to find optimal ways for laser synthesis, cooling and manipulation of the ultracold ensemble of this atomic-molecular system. Keywords: quantum chemical calculations, electromic structure, potential energy surfaces, heteronuclear trimers, alkali metals, ultracold molecules.
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