Ab initio UHF calculations. Part 1.—Interaction of hydrogen atoms with alkali metal ions

1 January 1970

journal article
research article
Published by Royal Society of Chemistry (RSC) in Transactions of the Faraday Society

Vol. 66, 513-516
https://doi.org/10.1039/tf9706600513

Abstract

The unrestricted Hartree-Fock method with spin annihilation in the LCGO-MO approximation is used to calculate the hyperfine coupling constants for sodium and hydrogen in the NaH⁺ free radical for various bond lengths. The experimental result, that the hyperfine coupling to the proton is larger than in the free atom, is predicted theoretically. Similar results are also reported for LiH⁺.

Keywords

ALKALI METALS