Finite-field fourth-order MBPT calculations of dipole moments, field, and field-gradient polarizabilities of diatomic molecules

Abstract

The dipole moments and the independent components of the field polarizability α for H 2, CO, F 2,CH + and OH − and of the field-gradient polarizability A for CH +, CO and FH molecules were calculated at the self consistent field Hartree-Fock (SCF-HF) and at the complete fourth order many body perturbation theory (MBPT (4) ) level of approximation using the POL1 basis sets described recently by Sadlej. Excellent overall agreement with respect to the best values available is obtained for all electric properties and for all the species examined in this work. The only exceptions are the relatively low values obtained for the α xx component of the dipole polarizability of the OH − ion and for the A x,xz component of the FH molecule, owing to the absence of f-type GTOs in the POL1 basis.