DOI: 10.1002/bbpc.19920961106. Electron Density and Chemical Bonding: The Shape of Independent Atoms in Molecules

Electron Density and Chemical Bonding: The Shape of Independent Atoms in Molecules

10.1002/bbpc.19920961106

Crossref journal-article

Wiley

Berichte der Bunsengesellschaft für physikalische Chemie (311)

Abstract

AbstractElectron density distributions ρ(r) contain three types of features, which give rise to a new natural approach of analyzing ρ with respect to chemical bonding. These features are 1) the very large spherical atomic core densities, defining the geometric structure, 2) the small multipolar atomic valence densities, defining the orientation and population of partially filled p‐ and d‐shells of the “independent atoms” in the molecule or crystal, and 3) the very small density deformations due to the interatomic interactions. The valence shell parameters and the Chemical Deformation Densities are determined theoretically and experimentally for molecules and crystals. The features are brought in relation to intramolecular and intramolecular interactions.

Bibliography

Irie, S., Lin, H. L., Niu, J. E., & Schwarz, W. H. E. (1992). Electron Density and Chemical Bonding: The Shape of Independent Atoms in Molecules. Berichte Der Bunsengesellschaft FÃ¼r Physikalische Chemie, 96(11), 1545â1551. Portico.

Authors 4

S. Irie (first)
H. L. Lin (additional)
J. E. Niu (additional)
W. H. E. Schwarz (additional)

References 15 Referenced 15

10.1002/ciuz.19880220404
10.1002/cber.19891220127
10.1002/hlca.19860690518
10.1063/1.457713
L. L.Miller R. A.Jacobson K.Ruedenberg W. H. E.Schwarz andJ. E.Niu to be published.
10.1021/ja00200a006
{'key': 'e_1_2_1_7_2', 'volume-title': 'GAUSSIAN 90', 'author': 'Frisch M. J.', 'year': '1990'} / GAUSSIAN 90 by Frisch M. J. (1990)
10.1016/0166-1280(92)85023-E
{'key': 'e_1_2_1_9_2', 'volume-title': 'Kristallographisches Institut', 'author': 'Keller Schakal E.', 'year': '1990'} / Kristallographisches Institut by Keller Schakal E. (1990)
10.1002/ange.19850970404
{'key': 'e_1_2_1_11_2', 'first-page': '118', 'volume-title': 'Sagamore X Conference Proceedings', 'author': 'Seiler P.', 'year': '1991'} / Sagamore X Conference Proceedings by Seiler P. (1991)
B.Hess H. L.Lin J. E.Niu andW. H. E.Schwarz Z. Natur forsch. A in press1992.
{'key': 'e_1_2_1_13_2', 'volume-title': 'Quantum Theory of Molecules and Solids', 'author': 'Slater J. C.', 'year': '1965'} / Quantum Theory of Molecules and Solids by Slater J. C. (1965)
10.1093/oso/9780198551683.001.0001 / Atoms in Molecules by Bader R. F. W. (1990)
10.1016/0009-2614(91)85002-E

Dates

Type	When
Created	13 years ago (July 26, 2012, 8:55 a.m.)
Deposited	1 year, 3 months ago (April 27, 2024, 10:01 a.m.)
Indexed	1 year, 3 months ago (April 27, 2024, 10:41 a.m.)
Issued	32 years, 9 months ago (Nov. 1, 1992)
Published	32 years, 9 months ago (Nov. 1, 1992)
Published Online	15 years, 3 months ago (May 8, 2010)
Published Print	32 years, 9 months ago (Nov. 1, 1992)

Funders 0

None

BibTeX

@article{Irie_1992, title={Electron Density and Chemical Bonding: The Shape of Independent Atoms in Molecules}, volume={96}, ISSN={0005-9021}, url={http://dx.doi.org/10.1002/bbpc.19920961106}, DOI={10.1002/bbpc.19920961106}, number={11}, journal={Berichte der Bunsengesellschaft für physikalische Chemie}, publisher={Wiley}, author={Irie, S. and Lin, H. L. and Niu, J. E. and Schwarz, W. H. E.}, year={1992}, month=nov, pages={1545–1551} }

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