### 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 language | English |
---|---|

Pages (from-to) | 360-364 |

Number of pages | 5 |

Journal | Theoretical Chemistry Accounts |

Volume | 105 |

Issue number | 4-5 |

DOIs | |

Publication status | Published - Mar 2001 |

### Fingerprint

### 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

**Energy decomposition in the topological theory of atoms in molecules and in the linear combination of atomic orbitals formalism : A note.** / Mayer, I.; Hamza, A.

Research output: Contribution to journal › Article

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TY - JOUR

T1 - Energy decomposition in the topological theory of atoms in molecules and in the linear combination of atomic orbitals formalism

T2 - A note

AU - Mayer, I.

AU - Hamza, A.

PY - 2001/3

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

UR - http://www.scopus.com/inward/record.url?scp=0035635699&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0035635699&partnerID=8YFLogxK

U2 - 10.1007/s002140000230

DO - 10.1007/s002140000230

M3 - Article

AN - SCOPUS:0035635699

VL - 105

SP - 360

EP - 364

JO - Theoretical Chemistry Accounts

JF - Theoretical Chemistry Accounts

SN - 1432-881X

IS - 4-5

ER -