Molecular Crystals and Liquid Crystals Science and Technology. Section A. Molecular Crystals and Liquid Crystals, Vol.285, 481-486, 1996
Theoretical-Studies on Nonlinear-Optical Properties of Organometallic Conjugated Systems .1. Static 3rd-Order Hyperpolarizabilities of First-Transition-Metal and Metal-Methylene Cations
Various ab initio electron-correlation methods with several extended basis sets were applied to calculate static third-order hyperpolarizabilities (gamma’s) of first-transition-metal and metal-methylene cations. We found remarkable dependences of gamma’s on electron correlations and basis sets for these systems. The results also indicated that gamma’s of these systems were largely influenced by their electronic configurations.
Keywords:NUMERICAL LIOUVILLE APPROACH