Join us on Thursday, February 20th at 11am for another installment of our Winter Chemistry Seminar series! Guest lecturer, Dr. Thom H. Dunning Jr., will be presenting from the University of Washington.

 

Abstract:

Spin-Coupled Generalized Valence Bond (SCGVB) theory provides the foundation for a compelling and comprehensive orbital model of the electronic structure of molecules, correcting the deficiencies associated with molecular orbital (MO) theory. The orbitals in the SCGVB wave function are usually semi-localized and, for most molecules, can be interpreted using concepts familiar to all chemists—hybrid orbitals, bond pairs, and lone pairsπ. SCGVB theory also provides new perspectives on the nature of the bonds in molecules with unusual bonding motifs, e.g., C2, O3/SO2, SF4/SF6, etc. The SCGVB wavefunction is a subset of the valence Complete Active Space SCF wavefunction and, cast into its natural orbital form, can use the computational machinery associated with (vCASSCF) calculations, e.g., multireference configuration interaction
calculations, to account for dynamical correlation effects, which are critical for quantitative predictions of molecular properties and processes.

 

Can't make it? Join us on Zoom!

Passcode: 243750