Two-center p-space integrals: diatomic molecular moments

Abstract

Analytical expressions for the calculation of both orbital and total moments of diatomic molecules using Gaussian‐type orbitals are formulated. Moments \(\left\langle {p^t } \right\rangle \) with \( - 2 \leqslant t \leqslant 4\) are computed for the ground state of 35 diatomic molecules at equilibrium bond length using 6‐311G(d,p) basis sets. In order to test our expressions, these expectation momentum values are compared with the values calculated using self‐consistent‐field wave functions of Hartree–Fock quality, which give Hartree–Fock limit energies.