Chemical Physics Letters, Vol.356, No.3-4, 277-283, 2002
Ab initio quasirelativistic calculations on angular momentum and magnetic couplings of molecular electronic states
We formulate an ab initio method of quasirelativistic calculations on angular momentum and magnetic transition matrix elements between adiabatic electronic states of molecules. Our approach is based on the construction of a state-selective effective Hamiltonian and transition density matrices by means of the multireference many-body perturbation theory. Pilot applications to the evaluation of B0(u)(+) - B"1(u) predissociation matrix elements in I-2 and interactions in the B0(u)(+) similar to B1(u) complex of Te-2 are reported. (C) 2002 Published by Elsevier Science B.V.