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Reliability of the pair-defect-sum approximation for the strength of valence-bond orbitals

Pauling, Linus and Herman, Zelek S. and Kamb, Barclay J. (1982) Reliability of the pair-defect-sum approximation for the strength of valence-bond orbitals. Proceedings of the National Academy of Sciences of the United States of America, 79 (4). pp. 1361-1365. ISSN 0027-8424. doi:10.1073/pnas.79.4.1361.

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The pair-defect-sum approximation to the bond strength of a hybrid orbital (angular wave functions only) is compared to the rigorous value as a function of bond angle for seven types of bonding situations, with between three and eight bond directions equivalent by geometrical symmetry operations and with only one independent bond angle. The approximation is seen to be an excellent one in all cases, and the results provide a rationale for the application of this approximation to a variety of problems.

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Additional Information:Copyright © 1982 by the National Academy of Sciences. Contributed by Linus Pauling, November 2, 1981. We thank Joan Engels for her assistance in drawing the figures and Dr. Dale Spangler for illuminating discussions. This investigation was supported by a grant from the National Science Foundation. The publication costs of this article were defrayed in part by page charge payment. This article must therefore be hereby marked "advertisement" in accordance with 18 U. S. C. §1734 solely to indicate this fact.
Subject Keywords:transition metals, lanthanides, actinides, spd hybrid orbitals, spdf hybrid orbitals
Issue or Number:4
Record Number:CaltechAUTHORS:PAUpnas82
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Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:1397
Deposited By: Tony Diaz
Deposited On:17 Jan 2006
Last Modified:08 Nov 2021 19:10

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