Rovibrational matrix elements of polarizability of HD, HT and DT molecules

Abstract

Fresh computations of rovibrational matrix elements of the polarizability α[=( α ||+2 α ⊥)/3] and the polarizability anisotropy γ(= α ||− α ⊥) of the heteronuclear isotopomers, HD, HT, and DT, of the hydrogen molecule are presented. The computations combine the most accurate polarizability functions α( R) and γ( R) ( R being the bond distance) on the one hand and the most accurate adiabatic potential on the other. The calculations are extended to the product operators xα and xγ where x is the centre of mass to centre of charge separation in the heteronuclear species. The latter matrix elements are needed, additionally, for elucidating the absorption intensities of some of the zero-phonon rovibrational transitions peculiar to the heteronuclear species in the crystalline phase.