Reliability of the pair-defect-sum approximation for the strength of valence-bond orbitals.
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.
Linus Pauling Institute of Science and Medicine, 440 Page Mill Road, Palo Alto, California 94306.
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Pauling
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Herman
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Kamb