A possible valence-bond approach to symmetry-adapted perturbation theory

A chemist's guide to valence bond theory

Charge Transfer from Regularized Symmetry-Adapted Perturbation Theory.

The charge-transfer (CT) together with the polarization energy appears at second and higher orders in symmetry-adapted perturbation theory (SAPT). At present there is no theoretically compelling way of isolating the charge-transfer energy that is simultaneously basis-set independent and applicable for arbitrary intermolecular separation. We argue that the charge-transfer can be interpreted as a...

SAPT A Program for Many Body Symmetry Adapted Perturbation Theory Calculations of Intermolecular Interaction Energies

Essay Valence Bond Theory for Chemical Dynamics

This essay provides a perspective on several issues in valence bond theory: the physical significance of semilocal bonding orbitals, the capability of valence bond concepts to explain systems with multireferences character, the use of valence bond theory to provide analytical representations of potential energy surfaces for chemical dynamics by the method of semiempirical valence bond potential...

A Symmetry Adapted Approach to Vibrational Excitations in Atomic Clusters

An algebraic method especially suited to describe strongly anharmonic vibrational spectra in molecules may be an appropriate framework to study vibrational spectra of Na+n clusters, where nearly flat potential energy surfaces and the appearance of close lying isomers have been reported. As an illustration we describe the model and apply it to the Be4, H + 3 , Be3 and Na + 3 clusters.