We present numerical MCSCF calculations of the electronic and nuclear components of the parallel molecular polarizabilities (∝zz) and the second hyperpolarizabilities (yzzzz) of H2, HD and D2. Contrary to the H2+case, where the vibrational contribution to γ is fifty times larger than the pure electronic γ, the vibrational γ and the electronic y for H2+have the same magnitude. The electronic corrélation has a stronger eflfect on α and γ for vibrationally-excited States than for the ground state.
ASJC Scopus subject areas
- Molecular Biology
- Condensed Matter Physics
- Physical and Theoretical Chemistry