Theoretical investigation of the electronic properties of alkali atoms interacting with helium rare gas using a pseudopotential approach

Theoretical investigation of the electronic properties of alkali atoms interacting with helium... In this work, electronic properties of alkali atoms interacting with helium rare gas (CsHe and RbHe) are studied through a full configuration interaction calculation, in cooperation with a pseudopotential approach and core polarization potential. The adiabatic potential energy curves for the ground state and numerous excited states of CsHe and RbHe systems are investigated. The corresponding spectroscopic constants such as equilibrium distance R e, well depth D e, vibrational constant ω e, anharmonic constant, rotational constant B e, and transition energy T e as well as the vibrational levels of all electronic states are computed. Finally, permanent and transition dipole moment curves for the sigma states are determined and analyzed. http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Theoretical Chemistry Accounts Springer Journals

Theoretical investigation of the electronic properties of alkali atoms interacting with helium rare gas using a pseudopotential approach

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Publisher
Springer Journals
Copyright
Copyright © 2018 by Springer-Verlag GmbH Germany, part of Springer Nature
Subject
Chemistry; Theoretical and Computational Chemistry; Inorganic Chemistry; Organic Chemistry; Physical Chemistry; Atomic/Molecular Structure and Spectra
ISSN
1432-881X
eISSN
1432-2234
D.O.I.
10.1007/s00214-018-2266-4
Publisher site
See Article on Publisher Site

Abstract

In this work, electronic properties of alkali atoms interacting with helium rare gas (CsHe and RbHe) are studied through a full configuration interaction calculation, in cooperation with a pseudopotential approach and core polarization potential. The adiabatic potential energy curves for the ground state and numerous excited states of CsHe and RbHe systems are investigated. The corresponding spectroscopic constants such as equilibrium distance R e, well depth D e, vibrational constant ω e, anharmonic constant, rotational constant B e, and transition energy T e as well as the vibrational levels of all electronic states are computed. Finally, permanent and transition dipole moment curves for the sigma states are determined and analyzed.

Journal

Theoretical Chemistry AccountsSpringer Journals

Published: May 31, 2018

References

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