Abstract
Table 2 shows six prototypical CW’s which illustrate how bonding and antibonding interactions between atoms enter through one class of matrix elements, i.e., the Hii’s. The definitions of the various integrals of Table 2 are given below. D and A represent the two fragments, i.e., atoms, d and a represent the corresponding effective nuclei, 1 and 2 stand for the two AO’s, x1 and x2, and r and R are nucleus-electron and nucleus-nucleus distances, respectively.
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© 1982 Springer-Verlag Berlin Heidelberg
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Epiotis, N.D., Larson, J.R., Eaton, H.L. (1982). Physical Interpretation of Diagonal Energy Matrix Elements. In: Unified Valence Bond Theory of Electronic Structure. Lecture Notes in Chemistry, vol 29. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-642-93213-7_5
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DOI: https://doi.org/10.1007/978-3-642-93213-7_5
Publisher Name: Springer, Berlin, Heidelberg
Print ISBN: 978-3-540-11491-8
Online ISBN: 978-3-642-93213-7
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