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It is shown that the molecular energy calculated at the self-consistent-field level can be strictly expressed as a sum of
one- and two-atom energy components in the framework of Bader's topological theory of atoms in molecules (AIM). The expressions
of our recent “chemical energy component analysis” can be obtained from the AIM ones as some linear combination of atomic
orbitals mappings of the integrations over the atomic basins.
Received: 15 June 2000 / Accepted: 4 October 2000 / Published online: 19 January 2001 相似文献