Static dipole polarizability of electronically excited molecules: H 2(B 1Σ u+)

Abstract

The dipole polarizability of H 2(B 1Σ u +) is computed using extended Gaussian basis sets and Hartree-Fock, multiconfiguration Hartree-Fock, and configuration interaction wavefunctions. Electron correlation contributions are found to be significant (≈ 25%) with the largest contribution arising from angular correlation. With a full CI wavefunction, the components of the dipole polarizability were computed to be (in au): α ⊥ = 50 and α | = 257.