Numerical multiconfiguration self-consistent-field study of the hyperfine structure in the infrared spectrum of 3He4He+

15 April 1989

journal article
research article
Published by AIP Publishing in The Journal of Chemical Physics

Vol. 90 (8) , 4392-4400
https://doi.org/10.1063/1.456625

Abstract

Numerical multiconfiguration self‐consistent‐field (MCSCF) procedure is employed to calculate the hyperfine interaction energy for the ³He⁴He⁺ cation at different internuclear separations. A conventional vibrational averaging of the energy allows the calculation of hyperfine splitting in the IR spectrum. This is done for several of the lowest vibrational states. We predict that the hyperfine splitting will get larger with the increasing vibrational excitation. Various different MCSCF wave functions are used in the study to verify the convergence of the hyperfine parameters and to determine the importance of the electronic correlation.

Keywords

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