Deviations from idealised geometries part 4: approximately tetrahedral molecules of form MX 2Y 2 studied by SCF and MP2 localised orbital calculations

Abstract

Using the delocalised wavefunctions from Part 3, for a series of molecules of type MX 2Y 2 where M is tetravalent, and X, Y are either H, Me or halogen, with a triple-zeta plus polarisation basis and either SCF of MP2 methods, the wavefunctions were converted to localised orbitals by the Foster-Boys method. This enabled the LMO to be subject to population analysis for changes in hybridisation in the individual total density of the MX and MY bonds, and some quantitative discussion of the role of hybridisation in Bent's Rule.