Dependence of the total -electron energy on 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 ¶-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.

Keywords

• total ¶-electron energy
• non-bonding molecular orbitals
• chemical graph theory