화학공학소재연구정보센터
Chemical Physics Letters, Vol.498, No.4-6, 366-369, 2010
On the promotion energy of an atom in a molecule
Using the concept of the effective minimal basis set introduced some time ago, a proper definition is proposed for the atomic promotion energy in the molecule, which the atom can be assigned after the orbital deformations are introduced but before any bonding, delocalization and charge transfer effects are taken into account. The first pivoting calculations indicate that these promotion energies can be quite substantial and are characteristic for the chemical nature of the atom. (C) 2010 Elsevier B.V. All rights reserved.