ELECTRONIC STRUCTURE OF $ScF_{2}$ AND $TiF_{2}$.
Loading...
Date
1969
Journal Title
Journal ISSN
Volume Title
Publisher
Ohio State University
Abstract
Ab Initio LCAO-MO SCF calculations using a contracted Gaussian basis are reported for several low-lying electronic states of $ScF_{2}$ and $TiF_{2}$. These calculations demonstrate the importance of 4p orbitals for the determination of the equilibrium bond angle and spectra of these species. Various possibilities for the electronic configuration of the ground state are considered and the qualitative features of the spectra are discussed.
Description
Author Institution: Department of Chemistry, Rice University