The oscillator strength of H2+, 1sσ-2pσ

Abstract

The 1sσ-2pσ transition of H2+ is investigated using exact two center wave functions and using approximate wave functions based on a linear combination of atomic orbitals (with both the dipole length and the dipole velocity formulas). It is found that at the equilibrium internuclear distance, 2.00 a0, the true oscillator strength of the transition is 0.319; with the dipole length formula, the LCAO approximation yields a value some 1.4 times greater, and with the dipole velocity formula it yields a value some 0.54 times smaller. Results are given for internuclear distances between 0 and 9 a0.