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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!

American Institute of Physics

Director: Dirección General de Enseñanza Superior e Investigación Científica (España)
Autor: Salvador Sedano, Pedro
Duran i Portas, Miquel
Mayer, István
Data: 2001
Resum: 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
Cita: 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
Accés al document: http://hdl.handle.net/10256/3283
Llenguatge: eng
Editor: American Institute of Physics
Col·lecció: info:eu-repo/semantics/altIdentifier/doi/10.1063/1.1381407
info:eu-repo/semantics/altIdentifier/issn/0021-9606
info:eu-repo/semantics/altIdentifier/eissn/1089-7690
DGESIC/PN 1999-2002/PB98-0457-C02-01
Drets: Tots els drets reservats
Matèria: Àtoms
Molècules
Orbitals moleculars
Teoria molecular
Atoms
Molecules
Molecular orbitals
Molecular Theory
Títol: One- and two-center energy components in the atoms in molecules theory
Tipus: info:eu-repo/semantics/article
Repositori: DUGiDocs

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