A valence bond study of TiF³⁺

Abstract

The tractability of Valence Bonds calculations on molecules containing heavy atoms is investigated. Limited-structure VB wavefunctions for several states of TiF³⁺ are presented. It is concluded that, with a suitable pseudo-potential approximation for the core electrons and a short GTO expansion of the minimal STO basis, reasonably accurate VB studies of the spectroscopic properties of diatomic molecules containing heavy atoms are possible without requiring large investments of computer time. Consideration is given to methods of reducing matrix element evaluation times. Two different descriptions of the molecular bonding are compared. The major advantages of the VB theory and a strategy for the computation of potential energy curves are outlined.