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A first principles study of the spin–orbit coupling effect in LiM (M = Na, K, Rb, Cs) molecules

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Abstract

The spin–orbit (SO) interactions in low-lying electronic states of the LiM (M = Na, K, Rb, Cs) molecular series are studied through ab initio calculations of potential energy curves and SO coupling matrix elements as functions of the interatomic distance, R. Two different approaches are employed: (a) the Fock-space relativistic coupled-cluster calculations (FS-RCC) which directly yield full relativistic energies, Urel(R); the SO coupling functions, ξso(R), are extracted a posteriori through projecting scalar-relativistic wave functions onto the subspaces spanned by their full-relativistic counterparts; (b) the evaluation of the scalar-relativistic electronic energies, Usr(R), and relevant ξso(R) functions using the configuration interaction method with core-valence correlation accounted for using core polarization potentials (CI-CPP). The SO-free potentials and SO coupling functions obtained within the framework of both approaches are in good agreement with each other and their prior theoretical and empirical counterparts.

Graphical abstract: A first principles study of the spin–orbit coupling effect in LiM (M = Na, K, Rb, Cs) molecules

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Article information


Submitted
27 Nov 2019
Accepted
30 Dec 2019
First published
02 Jan 2020

Phys. Chem. Chem. Phys., 2020, Advance Article
Article type
Paper

A first principles study of the spin–orbit coupling effect in LiM (M = Na, K, Rb, Cs) molecules

S. V. Kozlov, E. A. Bormotova, A. A. Medvedev, E. A. Pazyuk, A. V. Stolyarov and A. Zaitsevskii, Phys. Chem. Chem. Phys., 2020, Advance Article , DOI: 10.1039/C9CP06421D

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