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Title:
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One- and two-center energy components in the atoms in molecules theory
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Author:
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Salvador Sedano, Pedro; Duran i Portas, Miquel; Mayer, István
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Other authors:
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Ministerio de Educación y Cultura. Dirección General de Enseñanza Superior e Investigación Científica |
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Abstract:
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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 |
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Abstract:
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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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Subject(s):
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-Àtoms
-Molècules
-Orbitals moleculars
-Teoria molecular
-Atoms
-Molecules
-Molecular orbitals
-Molecular Theory |
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Rights:
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Tots els drets reservats
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Document type:
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Article |
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Published by:
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American Institute of Physics
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