Diatomic interaction energies in the topological theory of atoms in molecules

Anibal Sierraalta; Gernot Frenking

doi:10.1007/bf02329238

Diatomic interaction energies in the topological theory of atoms in molecules

Anibal Sierraalta, Gernot Frenking

University of Marburg

Research output: Contribution to journal › Article › peer-review

19 Scopus citations

Abstract

A partitioning of the ab initio total energy into one-center and two-center terms is proposed. The partitioning scheme is developed using the auxiliary function L̃(2, 1; 1, 2) = γ(2, 1)γ(1, 2) and the topological theory of atoms in molecules. It is shown that this scheme can be used at theoretical levels beyond Hartree-Fock. The numerical results indicate that the two-center terms follow the experimental trend of the dissociation energies for a series of related compounds.

Original language	English
Pages (from-to)	1-12
Number of pages	12
Journal	Theoretical Chemistry Accounts
Volume	95
Issue number	1-2
DOIs	https://doi.org/10.1007/bf02329238
State	Published - 1997
Externally published	Yes

Keywords

Binding energy
Charge density
Electron density
Interaction energy
Topological theory

Access to Document

10.1007/bf02329238

Cite this

@article{8b046a65be0f4ae9b6f9f309d02d14a6,

title = "Diatomic interaction energies in the topological theory of atoms in molecules",

abstract = "A partitioning of the ab initio total energy into one-center and two-center terms is proposed. The partitioning scheme is developed using the auxiliary function {\~L}(2, 1; 1, 2) = γ(2, 1)γ(1, 2) and the topological theory of atoms in molecules. It is shown that this scheme can be used at theoretical levels beyond Hartree-Fock. The numerical results indicate that the two-center terms follow the experimental trend of the dissociation energies for a series of related compounds.",

keywords = "Binding energy, Charge density, Electron density, Interaction energy, Topological theory",

author = "Anibal Sierraalta and Gernot Frenking",

year = "1997",

doi = "10.1007/bf02329238",

language = "英语",

volume = "95",

pages = "1--12",

journal = "Theoretical Chemistry Accounts",

issn = "1432-881X",

publisher = "Springer New York",

number = "1-2",

}

TY - JOUR

T1 - Diatomic interaction energies in the topological theory of atoms in molecules

AU - Sierraalta, Anibal

AU - Frenking, Gernot

PY - 1997

Y1 - 1997

N2 - A partitioning of the ab initio total energy into one-center and two-center terms is proposed. The partitioning scheme is developed using the auxiliary function L̃(2, 1; 1, 2) = γ(2, 1)γ(1, 2) and the topological theory of atoms in molecules. It is shown that this scheme can be used at theoretical levels beyond Hartree-Fock. The numerical results indicate that the two-center terms follow the experimental trend of the dissociation energies for a series of related compounds.

AB - A partitioning of the ab initio total energy into one-center and two-center terms is proposed. The partitioning scheme is developed using the auxiliary function L̃(2, 1; 1, 2) = γ(2, 1)γ(1, 2) and the topological theory of atoms in molecules. It is shown that this scheme can be used at theoretical levels beyond Hartree-Fock. The numerical results indicate that the two-center terms follow the experimental trend of the dissociation energies for a series of related compounds.

KW - Binding energy

KW - Charge density

KW - Electron density

KW - Interaction energy

KW - Topological theory

UR - http://www.scopus.com/inward/record.url?scp=0002635780&partnerID=8YFLogxK

U2 - 10.1007/bf02329238

DO - 10.1007/bf02329238

M3 - 文章

AN - SCOPUS:0002635780

SN - 1432-881X

VL - 95

SP - 1

EP - 12

JO - Theoretical Chemistry Accounts

JF - Theoretical Chemistry Accounts

IS - 1-2

ER -

Diatomic interaction energies in the topological theory of atoms in molecules

Abstract

Keywords

Access to Document

Other files and links

Fingerprint

Cite this