Electron correlation forms in the LiH molecule—fermi correlation

Abstract

Correlation forms for electrons of the same spin in small molecules are analyzed by taking the LiH molecule as an example. The analyses are carried out on the basis of the reduced density matrix theory and for both the ground state and the first excited state. It turns out that although there is a certain similarity. the corrclated motions of parallel-spin electrons in this four-electron molecule are more complicated than those found for the two-electron molecule. The correlation forms are not always constant. They vary essentially from one state to another, but are insensitive to fairly large changes of the internuclear distance for a given state.