DUGiDocsOne- and two-center energy components in the atoms in molecules theory
dc.contributor.author
dc.date.accessioned
2011-03-22T11:12:36Z
dc.date.available
2010-12-14T12:55:02Z
2011-03-22T11:12:36Z
dc.date.issued
2001
dc.identifier.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
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0021-9606
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dc.description.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
dc.description.sponsorship
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!
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application/pdf
dc.language.iso
eng
dc.publisher
American Institute of Physics
dc.relation
DGESIC/PN 1999-2002/PB98-0457-C02-01
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Reproducció digital del document publicat a: http://dx.doi.org/10.1063/1.1381407
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© Journal of Chemical Physics, 2007, vol. 115, núm. 3, p. 1153-1157
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Articles publicats (D-Q)
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Tots els drets reservats
dc.subject
dc.title
One- and two-center energy components in the atoms in molecules theory
dc.type
info:eu-repo/semantics/article
dc.rights.accessRights
info:eu-repo/semantics/openAccess
dc.identifier.doi
dc.contributor.funder
dc.identifier.eissn
1089-7690