Energy decomposition in the topological theory of atoms in molecules and in the linear combination of atomic orbitals formalism: A note

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Abstract

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.

Original languageEnglish
Pages (from-to)360-364
Number of pages5
JournalTheoretical Chemistry Accounts
Volume105
Issue number4-5
DOIs
Publication statusPublished - Mar 2001

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formalism
Decomposition
decomposition
orbitals
Atoms
Molecules
atoms
molecules
chemical energy
energy
self consistent fields

Keywords

  • Atoms in molecules
  • Chemical energy component analysis
  • Energy decomposition
  • Intramolecular interactions
  • Linear combination of atomic orbitals

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

Cite this

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abstract = "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.",
keywords = "Atoms in molecules, Chemical energy component analysis, Energy decomposition, Intramolecular interactions, Linear combination of atomic orbitals",
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AU - Mayer, I.

AU - Hamza, A.

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Y1 - 2001/3

N2 - 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.

AB - 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.

KW - Atoms in molecules

KW - Chemical energy component analysis

KW - Energy decomposition

KW - Intramolecular interactions

KW - Linear combination of atomic orbitals

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