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1

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An application of correlation energy density functionals to atoms and molecules (1986)

Savin, A. ; Stoll, H. ; Preuss, H.

Springer

Theoretical chemistry accounts 70 (1986), S. 407-419

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ISSN: 1432-2234

Keywords: Correlation energy ; Density functional ; First-row atoms ; First-row hydrides ; First-row dimers

Source: Springer Online Journal Archives 1860-2000

Topics: Chemistry and Pharmacology

Notes: Abstract Four density functionals — including that recently introduced by Perdew ((1986) Phys Rev B33: 8822)—are tested for first-row atoms, hydrides and dimers. Calculated contributions of the correlation energy to the ionization potentials and electron affinities of atoms and to the dissociation energies of molecules are compared with “empirical” values which were reevaluated for this purpose. An improvement over Hartree-Fock is found in all cases if the self-interaction or the gradient correction are included in the density functional, although there is a rather large variation in the accuracy of the predictions.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1007/BF00531922

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2

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A combined density functional and configuration interaction method (1988)

Savin, A.

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 34 (1988), S. 59-69

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ISSN: 0020-7608

Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics

Source: Wiley InterScience Backfile Collection 1832-2000

Topics: Chemistry and Pharmacology

Notes: Correlation energies are divided into two parts. One contribution is given by a configuration interaction calculation in the space of the natural orbitals with occupation numbers larger than an arbitrary threshold v. The remaining part is obtained from a v-dependent functional of the electronic density. Representative examples (for which the existing spin-density functionals fail) are (1) the correlation energies in the He and Be series and (2) the contribution of the correlation energy to the dissociation energy of the first-row dimers. It is shown that even for large values of v the errors remain on the order of 0.01 hartree.

Additional Material: 4 Ill.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1002/qua.560340811

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3

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On the bonding of small group 12 clusters (1999)

Flad, H.-J. ; Schautz, F. ; Wang, Yixuan ; [et al.]

Springer

The European physical journal 6 (1999), S. 243-254

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ISSN: 1434-6079

Keywords: PACS. 36.40.-c Atomic and molecular clusters

Source: Springer Online Journal Archives 1860-2000

Topics: Physics

Notes: Abstract: Characteristic properties as well as possible differences in bonding of small group 12 clusters ( , Cd, Hg; ) have been investigated by quantum chemical ab initio methods, i.e., relativistic large-core pseudopotentials, core-polarization potentials and coupled-cluster correlation treatments. A comparison of cohesive energies and spectroscopic properties like ionization potentials, electron affinities, and vibrational frequencies reveals a close similarity between the clusters of Cd and Hg. For Zn clusters we observed an exceptional increase in stability between and . In order to get a more qualitative picture of the covalent contributions to bonding we have calculated the electron localization function (ELF). The ELF analysis is in accordance with the calculated spectroscopic properties and shows predominant van der Waals interactions with weak covalent contributions for all the cluster sizes considered.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1007/s100500050341

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4

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Ein neuer Blick auf die ElektronenlokalisierungDiese Arbeit wurde vom Fonds der Chemischen Industrie, von der Deutschen Forschungsgemeinschaft, der Höchst AG, dem Bundesministerium für Forschung und Technologie sowie dem Natural Sciences and Engineering Research Council of Canada gefördert. Den Herren F.-X. Fraschio, M. Kohout und B. Miehlich (Universität Stuttgart) möchten wir für die Unterstützung bei der Computergraphik danken. Wir danken Prof. P. Fulde, Stuttgart, und Prof. W. H. E. Schwarz, Siegen, für wertvolle Hinweise. (1991)

Savin, A. ; Becke, A. D. ; Flad, J. ; [et al.]

Weinheim : Wiley-Blackwell

Zeitschrift für die chemische Industrie 103 (1991), S. 421-424

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ISSN: 0044-8249

Keywords: Chemistry ; General Chemistry

Source: Wiley InterScience Backfile Collection 1832-2000

Topics: Chemistry and Pharmacology

Additional Material: 1 Ill.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1002/ange.19911030410

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5

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Atomic shell structure and electron numbers (1996)

Kohout, M. ; Savin, A.

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 60 (1996), S. 875-882

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ISSN: 0020-7608

Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics

Source: Wiley InterScience Backfile Collection 1832-2000

Topics: Chemistry and Pharmacology

Notes: The electron localization function (ELF) was calculated for the atoms Li to Sr. The ELF maxima reveal the atomic shell structure for all these atoms. The shells are separated from each other by ELF minima. The integration of the electron density in a shell gives electron numbers. For the valence shell those are in good agreement with the ones expected from the Periodic Table of Elements. © 1996 John Wiley & Sons, Inc.

Additional Material: 2 Ill.

Type of Medium: Electronic Resource

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A New Look at Electron LocalizationThis work was supported by the Fonds der Chemischen Industrie, the Deutsche Forschungsgemeinschaft, the Höchst AG (Frankfurt), the Bundesministerium für Forschung und Technologie and the Natural Sciences and Engineering Research Council of Canada. We thank F.-X. Fraschio, M. Kohout and B. Miehlich (Universität Stuttgart) for the assistance with the computer graphics. We are indebted to Prof. P. Fulde (Stuttgart) and Prof. W. H. E. Schwarz (Siegen) for valuable suggestions. (1991)

Savin, A. ; Becke, A. D. ; Flad, J. ; [et al.]

Weinheim : Wiley-Blackwell

Angewandte Chemie International Edition in English 30 (1991), S. 409-412

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ISSN: 0570-0833

Keywords: Chemistry ; General Chemistry

Source: Wiley InterScience Backfile Collection 1832-2000

Topics: Chemistry and Pharmacology

Additional Material: 1 Ill.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1002/anie.199104091

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