EXTENDED TOWNES-DAILEY ANALYSIS II

Abstract

Last year at this conference, I presented the Extended (to three dimensions) Townes-Dailey analysis for calculating p-orbital populations from measured nuclear quadrupole coupling tensors., RH04 (2009)} That analysis was limited to molecules containing atoms from the third row and higher. That is, the analysis was limited to unhybridized p-orbitals. Here I will generalize the method to include hybridized orbitals.