Molecular orbital, generalized valence bond, and complete active space calculations on transition metal compounds with agostic hydrogen and bridging carbonyls: New basis sets, geometry of trichloromethyltitanium, and bonding of bis(cyclopentadienyldicarbonylchromium).

摘要

Total geometry optimizations are reported for Cr(CO);Optimization of the geometry of TiCl;The structure and bonding of (Cr(Cp)(CO)