Journal of the Serbian Chemical Society (Oct 2004)
Dependence of the total p-electron energy on a large number of non-bonding molecular orbitals
Abstract
Using a recently developed method for computing the effect of non-bonding molecular orbitals (NBMOs) on the total p-electron energy (E), it was found that the dependence of E on the number n0 of NBMOs is almost perfectly linear. We now show that this regularity remains valid for very large values of n0, in particular, to hold up to n0 = 20.