### Abstract

A simple formalism has been developed permitting us to extract, from the molecular wave functions, the effective orthogonal atomic orbitals characterizing the actual state of the atom in the molecule within the framework of Bader's topological theory of atoms. This may give important conceptual connections between the SCF wave functions obtained in the large-scale ab initio calculations, or even at the Hartree-Fock limit, and the traditional atomic orbital picture. The method is based on some partial orthogonality properties of the non-orthogonal localized molecular orbitals constructed by requiring a maximal weight in the given atomic domain, or in another selected molecular fragment. (The use of such localized orbitals may also be of independent interest.).

Original language | English |
---|---|

Pages (from-to) | 939-942 |

Number of pages | 4 |

Journal | Canadian Journal of Chemistry |

Volume | 74 |

Issue number | 6 |

Publication status | Published - 1996 |

### Fingerprint

### Keywords

- Atomic orbitals from molecular wave functions
- Bader's theory of atoms in molecules
- Effective atomic orbitals
- Non-orthogonal localized orbitals
- Topological theory of atoms

### ASJC Scopus subject areas

- Chemistry(all)

### Cite this

*Canadian Journal of Chemistry*,

*74*(6), 939-942.

**Orthogonal effective atomic orbitals in the topological theory of atoms.** / Mayer, I.

Research output: Contribution to journal › Article

*Canadian Journal of Chemistry*, vol. 74, no. 6, pp. 939-942.

}

TY - JOUR

T1 - Orthogonal effective atomic orbitals in the topological theory of atoms

AU - Mayer, I.

PY - 1996

Y1 - 1996

N2 - A simple formalism has been developed permitting us to extract, from the molecular wave functions, the effective orthogonal atomic orbitals characterizing the actual state of the atom in the molecule within the framework of Bader's topological theory of atoms. This may give important conceptual connections between the SCF wave functions obtained in the large-scale ab initio calculations, or even at the Hartree-Fock limit, and the traditional atomic orbital picture. The method is based on some partial orthogonality properties of the non-orthogonal localized molecular orbitals constructed by requiring a maximal weight in the given atomic domain, or in another selected molecular fragment. (The use of such localized orbitals may also be of independent interest.).

AB - A simple formalism has been developed permitting us to extract, from the molecular wave functions, the effective orthogonal atomic orbitals characterizing the actual state of the atom in the molecule within the framework of Bader's topological theory of atoms. This may give important conceptual connections between the SCF wave functions obtained in the large-scale ab initio calculations, or even at the Hartree-Fock limit, and the traditional atomic orbital picture. The method is based on some partial orthogonality properties of the non-orthogonal localized molecular orbitals constructed by requiring a maximal weight in the given atomic domain, or in another selected molecular fragment. (The use of such localized orbitals may also be of independent interest.).

KW - Atomic orbitals from molecular wave functions

KW - Bader's theory of atoms in molecules

KW - Effective atomic orbitals

KW - Non-orthogonal localized orbitals

KW - Topological theory of atoms

UR - http://www.scopus.com/inward/record.url?scp=0030169526&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0030169526&partnerID=8YFLogxK

M3 - Article

AN - SCOPUS:0030169526

VL - 74

SP - 939

EP - 942

JO - Canadian Journal of Chemistry

JF - Canadian Journal of Chemistry

SN - 0008-4042

IS - 6

ER -