Generalized Valence Bond (GVB) theory provides a compelling description of the electronic structure of molecules. The GVB wave function is more accurate than the Hartree-Fock wave function, including the major non-dynamical correlation effects present in the valence complete active space self-consistent field (CASSCF) wave function. The GVB wave function � through the changes in the orbitals, spin couplings and overlaps � provides unparalleled insights into the bonding, structure, and energetics of molecules. We will discuss a number of examples that illustrate the power of the GVB approach, including bonding in C2 and hypervalent molecules (SF4/SF6), vertex versus edge inversion in the PHnF(3-n) series, and the potential energy surface for the reaction of F2 with dimethylsulfide.

Insights into the electronic structure of molecules from generalized valence bond theory

248th National Meeting (2014)

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