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One- and two-center energy components in the atoms in molecules theory

The energy decomposition scheme proposed in a recent paper has been realized by performing numerical integrations. The sample calculations carried out for some simple molecules show excellent agreement with the chemical picture of molecules, indicating that such an energy decomposition analysis can be useful from the point of view of connecting quantum mechanics with the genuine chemical concepts

This research was supported in part by the Improving the Human Potential Program, Access to Research Infrastructures, under Contract No. HPRI-1999-CT-00071 ‘‘Access to CESCA and CEPBA Large Scale Facilities’’ established between The European Community and CESCA–CEPBA, making possible a short stay of I.M. in Girona, during which this work has been performed. He acknowledges this support and the warm hospitality of the members of the Girona group. Furthermore, this work has been partially funded through the Spanish DGES Project No. PB98-0457-C02-01. P.S. acknowledges the financial support by CIRIT Grant No. 1998F1-00564. I.M. acknowledges the continuous support of the Hungarian Scientific Research Fund ~Grant No. T29716!

© Journal of Chemical Physics, 2007, vol. 115, núm. 3, p. 1153-1157

American Institute of Physics

Author: Salvador Sedano, Pedro
Duran i Portas, Miquel
Mayer, István
Date: 2001
Abstract: The energy decomposition scheme proposed in a recent paper has been realized by performing numerical integrations. The sample calculations carried out for some simple molecules show excellent agreement with the chemical picture of molecules, indicating that such an energy decomposition analysis can be useful from the point of view of connecting quantum mechanics with the genuine chemical concepts
This research was supported in part by the Improving the Human Potential Program, Access to Research Infrastructures, under Contract No. HPRI-1999-CT-00071 ‘‘Access to CESCA and CEPBA Large Scale Facilities’’ established between The European Community and CESCA–CEPBA, making possible a short stay of I.M. in Girona, during which this work has been performed. He acknowledges this support and the warm hospitality of the members of the Girona group. Furthermore, this work has been partially funded through the Spanish DGES Project No. PB98-0457-C02-01. P.S. acknowledges the financial support by CIRIT Grant No. 1998F1-00564. I.M. acknowledges the continuous support of the Hungarian Scientific Research Fund ~Grant No. T29716!
Format: application/pdf
Citation: Salvador, P., Duran, M. i Mayer, I. (2001). One- and two-center energy components in the atoms in molecules theory. Journal of Chemical Physics, 115 (3), 1153 . Recuperat 22 març 2011, a http://link.aip.org/link/doi/10.1063/1.1381407
ISSN: 0021-9606 (versió paper)
1089-7690 (versió electrònica)
Document access: http://hdl.handle.net/10256/3283
Language: eng
Publisher: American Institute of Physics
Collection: DGESIC/PN 1999-2002/PB98-0457-C02-01
Reproducció digital del document publicat a: http://dx.doi.org/10.1063/1.1381407
Articles publicats (D-Q)
Is part of: © Journal of Chemical Physics, 2007, vol. 115, núm. 3, p. 1153-1157
Rights: Tots els drets reservats
Subject: Àtoms
Molècules
Orbitals moleculars
Teoria molecular
Atoms
Molecules
Molecular orbitals
Molecular Theory
Title: One- and two-center energy components in the atoms in molecules theory
Type: info:eu-repo/semantics/article
Repository: DUGiDocs

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