Computational developments in generalized valence bond calculations

Journal of Computational Chemistry

Volumn 17, Issue 3, 1996, Pages 313-325

  Wang, Youliang ^a   Poirier, Raymond A ^a  

^a MEMORIAL UNIVERSITY OF NEWFOUNDLAND   (Canada)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0000140340     PISSN: 01928651     EISSN: None     Source Type: Journal    
DOI: 10.1002/(SICI)1096-987X(199602)17:3<313::AID-JCC6>3.0.CO;2-Y     Document Type: Article

References (43)

1. (a) P. C. Ladner and W. A. Goddard III, J. Chem. Phys., 51, 1073 (1969);
2. (b) W. J. Hunt, P. J. Hay, and W. A. Goddard III, J. Chem. Phys., 57, 738 (1972);
3. (c) P. J. Hay, W. J. Hunt, and W. A. Goddard III, J. Am. Chem. Soc., 94, 8293 (1972);
4. (d) F. W. Bobrowicz and W. A. Goddard III, In Methods of Electronic Structure Theory, H. F. Schaefer III, Ed., Plenum, New York, 1977, p. 79.
5. (a) L. B. Harding and W. A. Goddard III, J. Am. Chem. Soc., 97, 6293 (1975);
6. (b) K. K. Irikurn, W. A. Goddard III, and J. L. Beauchamp, ibid., 114, 48 (1992).
7. (a) L. B. Harding and W. A. Goddard III, J. Am. Chem. Soc., 100, 7180 (1978);
8. (b) A. K. Rappe and W. A. Goddard III, ibid., 104, 3287 (1982).
9. (a) G. J. Collin, H. Deslauriers, G. R. De Maré, and R. A. Poirier, J. Phys. Chem., 94, 134 (1990);
10. (b) G. R. De Maré, E. M. Evleth, R. A. Poirier, and G. J. Collin, Can. J. Chem., 72, 1230 (1994).
11. (a) E. V. Anslyn, M. J. Brusich, and W. A. Goddard III, Organometallics, 7, 98 (1988);
12. (b) E. A. Carter and W. A. Goddard III, J. Catal., 112, 80 (1988);
13. (c) S. K. Shin, C. Wittig, and W. A. Goddard III, J. Phys. Chem., 95, 8048 (1991);
14. (d) H. Wang and E. A. Carter, J. Am. Chem. Soc., 115, 2357 (1993).
15. R. B. Murphy and R. P. Messmer, J. Chem. Phys., 98, 7958 (1993).
16. W. A. Goddard III and L. B. Harding, Ann. Rev. Phys. Chem., 29, 363 (1978).
17. J. M. Coffin and P. Pulay, J. Phys. Chem., 95, 118 (1991).
18. R. P. Muller, J. M. Langois, M. N. Ringnalda, R. A. Friesner, and W. A. Goddard III, J. Chem. Phys., 100, 1226 (1994).
19. I. V. Ionov and E. A. Carter, J. Chem. Phys., 102, 1251 (1995).
20. J. M. Langlois, T. Yamasaki, R. P. Muller, and W. A. Goddard III, J. Phys. Chem., 98, 13498 (1994).
21. J. M. Langlois, R. P. Muller, T. R. Coley, W. A. Goddard III, M. N. Ringnalda, Y. Won, and R. A. Friesner, J. Am. Chem. Soc., 92, 7488 (1990).
22. R. Murphy, R. A. Friesner, M. N. Ringnalda, and W. A. Goddard III, J. Chem. Phys., 101, 2986 (1994).
23. D. A. Dixon, T. H. Dunning, Jr., R. A. Eades, and P. G. Gassman, J. Am. Chem. Soc., 105, 7011 (1983).
24. (a) H. Lischka, J. Am. Chem. Soc., 99, 353 (1977);
25. (b) S. F. Boys, In Quantum Theory of Atoms, Molecules and the Solid State, P. O. Lowdin, Ed., Interscience, New York, 1967, p. 253.
26. F. Colonna, L.-H. Jolly, R. A. Poirier, J. G. Angyan, and G. Jansen, Comp. Phys. Commun. 81, 293 (1994).
27. (a) R. A. Poirier, MUNGAUSS V1.0 (OSIPE Version, see ref. 16), Chemistry Department, Memorial University of Newfoundland, St. John's, Newfoundland, Canada;
28. (b) R. A. Poirier and C. D. Keefe, J. Mol. Struct. (Theochem), 234, 19 (1991);
29. (c) M. J. S. Dewar and P. K. Weiner, Comp. Chem., 2, 31 (1978), with changes from P. Badziag and D. F. Solms, Comp. Chem., 12, 233 (1988).
30. (c) M. J. S. Dewar and P. K. Weiner, Comp. Chem., 2, 31 (1978), with changes from P. Badziag and D. F. Solms, Comp. Chem., 12, 233 (1988).
31. Y. Wang and R. A. Poirier, J. Mol. Struct. (Theochem), 340, 1 (1995).
32. (a) P. A. Schultz and R. P. Messmer, Phys. Rev. Lett., 58, 2416 (1987);
33. (b) R. P. Messmer and P. A. Schultz, ibid., 60, 860 (1988).
34. E. A. Carter and W. A. Goddard III, J. Am. Chem. Soc., 110, 4077 (1988).
35. T. H. Dunning, Jr., J. Chem. Phys., 53, 2823 (1970).
36. P. Saxe, H. F. Schaefer III, and N. C. Handy, Chem. Phys. Lett., 79, 202 (1981).
37. R. M. Pitzer and W. N. Lipscomb, J. Chem. Phys., 39, 1995 (1963).
38. S. Weiss and G. Leroi, J. Chem. Phys., 48, 962 (1968).
39. Y.-R. Luo and J. L. Holmes, J. Mol. Struct. (Theochem), 281, 123 (1993).
40. W. J. Hehre, L. Radom, P. v. R. Schleyer, and J. A. Pople, Ab Initio Molecular Orbital Theory, Wiley, New York, 1986.
41. H. J. Kohler and H. Lischka, J. Am. Chem. Soc., 104, 5884 (1982).
42. A. Nicolaides and W. T. Borden, J. Am. Chem. Soc., 114, 8682 (1992).
43. S. S. Parmar and S. W. Benson, J. Am. Chem. Soc., 111, 57 (1989).