ON THE GROUND ELECTRONIC STATES OF TIF AND TICL

The low-lying electronic states of TiF and TiCl have been studied usin g high level nb initio techniques. Both are found to have two low-lyin g excited electronic states, (4) Sigma(-) (0.080 eV (TiF) and 0.236 eV (TiCl)) and (2) Delta (0.266 eV (TiF) and 0.348 eV (TiCl)), and (4) P hi ground states at the highest CCSD(T)/6-311++G(2d,2f) level of theor y. Our theoretical predictions of (4) Phi ground electronic states for TiF and TiCl support recent experimental findings by Ram and Bernath, and our calculated bond lengths and vibrational frequencies are in re asonable agreement with their experimental data. (C) 1998 Academic Pre ss.