By Cooper D.
Valence bond (VB) thought, which builds the descriptions of molecules from these of its constituent elements, supplied the 1st profitable quantum mechanical remedies of chemical bonding. Its language and ideas permeate a lot of chemistry, in any respect degrees. a variety of smooth formulations of VB idea signify severe instruments for quantum chemical experiences of molecular digital constitution and reactivity. In physics, there's a lot VB-based paintings (particularly in semi-empirical shape) on better platforms.
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Sample text
Dirac, "The principles of quantum mechanics", Fourth Edition (Oxford, London 1958), See. 58. 38 [17] J. H. Van Vleck, Phys. Rev. 45,405 (1934) [18] T. Yamanouchi, Proc. -Phys. Soc. Jpn. 19, 436 (1937) [19] M. Kotani, A. Amemiya, E. Ishiguro, and T. Kimura, "Tables of molecular integrals", (Maruzen, Tokyo, 1963) [20] C. A. Coulson and I. Fisher, Phil. Mag. 40, 386 (1949) [21] W. A. Goddard, Phys. Rev. 157, 81 (1967) [22] N. C. Pyper and J. Gerratt, Proc. Roy. Soc. (London) A355, 407 (1977) [23] J.
1 we return to an examination of some of these approximations. 5 S l a t e r ' s b o n d functions Fairly soon after the Heitler-London calculation, Slater, using his determinantal functions, gave a generalization to the n-electron VB problem[10]. This was a popular approach and several studies followed exploiting it. It was soon called the method of bond eigenfunctions. A little later Rumer[ll] showed how the use of these could be made more efficient by eliminating linear dependencies before matrix elements were calculated.
The algorithm depends upon the symmetric group methods of Young and the ~oA/"operator. Although there is considerable flexibility allowed in the construction of basis sets, a treatment that uses a full or nearly full set of n-electron functions based upon a minimal AO set and "excitations" into n-electron functions containing orbitals designed to provide scaling has been a generally useful strategy. As was mentioned above, these wave functions are a generalization of the original Heitler-Rumer high spin atomic calculations.