A relationship between ei the energy contribution of the ith localized molecular orbital, and 〈R3〉i = (〈x′2〉〈y′2〉〈z′2〉) 1 2, the "statistical effective volume" of the ith LMO, is discussed for a series of ten-electron hydrides. The equation 1/ei = m(〈R3〉i) 2 3 where m is a constant holds accurately for core, bond, and lone pair LMO densities.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry