Electronic States of Titanium Monoxide, An Ab Initio Study.
Final rept. 15 Jan 81-14 Jan 82,
LILLE-1 UNIV VILLENEUVE D'ASCQ (FRANCE) LAB OF DIATOMIC MOLECULES
Pagination or Media Count:
Ab Initio calculations for the electronic states of Titanium monoxide, TiO, were made using SCF-CI methods. The 22 inner shell electrons were considered frozen during the configuration interaction process. The other eight electrons were allocated among the molecular valence orbitals namely 8 sigma to 11 sigma, 3 pi to 5 pi, and 1 delta. Independent SCF calculation were carried out for seven states of different symmetries. These states are X 3 Delta, E 3Pi, A 3Phi, a Delta, d epsilon 4, b Pi, c Phi. The agreement between calculated and experimental values is generally good. Except for the A 3Phi state, all the calculated states are satisfactorily found within less than 2000 cm of the experimental location - generally far less. Dipole moments, lifetimes, and oscillator strengths of various electronic states were also calculated and found to be close to known experimental values.
- Physical Chemistry