Addendum Chapter 16
217
References
1. W.G. Palmer, Valency: Classical and Modern, C.U.P., p. 78 (1959).
2. W. Hückel, Theoretical Principles of Organic Chemistry, (Elsevier), 1, 35 (1955); 2,
565 (1958).
3. L. Pauling, The Nature of the Chemical Bond, Cornell, pp. 8, 9, 270, 350 (1960).
4. L. Paoloni, Gazz. Chim. Ital., 96, 83 (1966).
5. J.J. Turner, J. Chem. Soc. A, 2478 (1971).
6. R.J. Gillespie, J. Chem. Soc., 1002 (1952).
7. G. Herzberg, Molecular Spectra and Molecular Structure, Van Nostrand, London, p.
369 (1966).
8. C.A. Coulson, Nature, 221, 1106 (1969).
9. H.A. Bent, J. Chem. Educ., 43, 1270 (1966); Chem. Rev., 68, 587 (1968).
10. C.A. Coulson, J. Chem. Soc., 1442 (1964).
11. R.D. Harcourt, Austral. J. Chem., 22, 279 (1969).
12. J.I. Musher, Angewandte Chemie (Int. Ed.), 8, 54 (1969).
13. D.R. Armstrong, P.G. Perkins and J.J.P. Stewart, J. Chem. Soc. Dalton Trans. 838
(1973).
14. T.A. Halgren, L.D. Brown, D.A. Kleier and W.N. Lipscomb, J. Amer. Chem. Soc. 99,
6793 (1977).
15. R.D. Harcourt, J. Chem. Educ. 45, 779 (1968); 46, 856 (1969).
16. R. Samuel, J. Chem. Phys., 12, 167, 180, 380, 521 (1944).
17. G.W. Wheland, J. Chem. Phys., 13, 239 (1945).
18. R. Samuel, J. Chem. Phys., 13, 572 (1945).
19. J.W. Linnett, J. Chem. Soc., 275 (1956).
20. M.L. Green and J.W. Linnett, J. Chem. Soc., 4959 (1960).
21. P.W. Atkins and M.C.R. Symons, J. Chem. Soc., 4794 (1962).
22. R.D. Harcourt, Theor. Chim. Acta, 2, 437 (1964); 4, 202 (1966).
23. R.D. Harcourt, J. Mol. Struct. 9, 221 (1971).
24. R.D. Harcourt, (a) Chem. Eng. News, 63(3), 3, 77 (1985). (b) J. Mol. Struct. 300, 245
(1993). (c) Int. J. Quantum Chem. 60, 553-566 (1996).
Addendum Chapter 16
Generalized valence bond perfect pairing (GVB/PP)
25 and spin-coupled valence
bond (SCVB)
26 calculations for tri- and polyatomic molecules use multicentre,
delocalized orbitals (i.e. 3-centre or many-centre orbitals) to accommodate the
active space electrons. To quote Ref. 27: “The GVB/PP wavefunctions are antisymmetrized products of paired orbitals and represent a single valence bond structure. … The SC method is based on a single configuration in which each electron
is described by a distinct orbital. The complete spin state is utilized.” For example,
a 4-electron 3-centre SC wavefunction involves four non-orthogonal 3-centre or-
217
References
1. W.G. Palmer, Valency: Classical and Modern, C.U.P., p. 78 (1959).
2. W. Hückel, Theoretical Principles of Organic Chemistry, (Elsevier), 1, 35 (1955); 2,
565 (1958).
3. L. Pauling, The Nature of the Chemical Bond, Cornell, pp. 8, 9, 270, 350 (1960).
4. L. Paoloni, Gazz. Chim. Ital., 96, 83 (1966).
5. J.J. Turner, J. Chem. Soc. A, 2478 (1971).
6. R.J. Gillespie, J. Chem. Soc., 1002 (1952).
7. G. Herzberg, Molecular Spectra and Molecular Structure, Van Nostrand, London, p.
369 (1966).
8. C.A. Coulson, Nature, 221, 1106 (1969).
9. H.A. Bent, J. Chem. Educ., 43, 1270 (1966); Chem. Rev., 68, 587 (1968).
10. C.A. Coulson, J. Chem. Soc., 1442 (1964).
11. R.D. Harcourt, Austral. J. Chem., 22, 279 (1969).
12. J.I. Musher, Angewandte Chemie (Int. Ed.), 8, 54 (1969).
13. D.R. Armstrong, P.G. Perkins and J.J.P. Stewart, J. Chem. Soc. Dalton Trans. 838
(1973).
14. T.A. Halgren, L.D. Brown, D.A. Kleier and W.N. Lipscomb, J. Amer. Chem. Soc. 99,
6793 (1977).
15. R.D. Harcourt, J. Chem. Educ. 45, 779 (1968); 46, 856 (1969).
16. R. Samuel, J. Chem. Phys., 12, 167, 180, 380, 521 (1944).
17. G.W. Wheland, J. Chem. Phys., 13, 239 (1945).
18. R. Samuel, J. Chem. Phys., 13, 572 (1945).
19. J.W. Linnett, J. Chem. Soc., 275 (1956).
20. M.L. Green and J.W. Linnett, J. Chem. Soc., 4959 (1960).
21. P.W. Atkins and M.C.R. Symons, J. Chem. Soc., 4794 (1962).
22. R.D. Harcourt, Theor. Chim. Acta, 2, 437 (1964); 4, 202 (1966).
23. R.D. Harcourt, J. Mol. Struct. 9, 221 (1971).
24. R.D. Harcourt, (a) Chem. Eng. News, 63(3), 3, 77 (1985). (b) J. Mol. Struct. 300, 245
(1993). (c) Int. J. Quantum Chem. 60, 553-566 (1996).
Addendum Chapter 16
Generalized valence bond perfect pairing (GVB/PP)
25 and spin-coupled valence
bond (SCVB)
26 calculations for tri- and polyatomic molecules use multicentre,
delocalized orbitals (i.e. 3-centre or many-centre orbitals) to accommodate the
active space electrons. To quote Ref. 27: “The GVB/PP wavefunctions are antisymmetrized products of paired orbitals and represent a single valence bond structure. … The SC method is based on a single configuration in which each electron
is described by a distinct orbital. The complete spin state is utilized.” For example,
a 4-electron 3-centre SC wavefunction involves four non-orthogonal 3-centre or-