Non-Born-Oppenheimer isotope effects on the polarizabilities of H2.
We present non-Born-Oppenheimer quantum-mechanical calculations of the behavior of isolated molecules of the H2 isotopomer series in static electric fields. Some conceptual aspects of such calculations are discussed. The values for polarizabilities and hyperpolarizabilities of the H2 isotopomers which we present are the first ever fully nonadiabatic calculated values of these properties.
Department of Chemistry, University of Arizona, Tucson 85721, USA.
Mauricio
M
Cafiero
Ludwik
L
Adamowicz