Valence-bond/coherent-states approach to the charge equilibration model I. valence-bond models for diatomic molecules

Journal of Physical Chemistry A

Volumn 113, Issue 20, 2009, Pages 6004-6015

  Morales, Jorge A ^a  

^a TEXAS TECH UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMIC INTERACTIONS; DIATOMIC MOLECULES; EIGENVECTOR; POLYATOMIC MOLECULES; SEQUENTIAL APPLICATIONS; THEORETICAL ASPECTS; VALENCE BONDS;

DISSOCIATION; ELECTROSTATICS;

MOLECULES;

ARTICLE; CHEMICAL MODEL; COMPUTER SIMULATION; ELECTRON; QUANTUM THEORY; STATIC ELECTRICITY;

COMPUTER SIMULATION; ELECTRONS; MODELS, CHEMICAL; QUANTUM THEORY; STATIC ELECTRICITY;

EID: 66149177154     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp901171c     Document Type: Article

References (38)

1. Bowen, J. P.; Allinger, N. L. In Reviews in Computational Chemistry; Lipkowitz, K. B., Boyd, D. B., Eds.; VCH Publishers, Inc.: New York, 1991; Vol. II, 81.
2. Rappe, A. K.; Goddard III, W. A. J. Phys. Chem. 1991, 95, 3358.
3. Warshel, A.; Levitt, M. J. Mol. Biol. 1976, 103, 227.
4. Warshel, A. Computer Modeling of Chemical Processes in Enzymes and Solutions, 1st ed.; Wiley: New York, 1991.
5. Field, M. J.; Bash, P. A.; Karplus, M. J. Comput. Chem. 1990, 11, 700.
6. Day, P. N.; Jensen, J. H.; Gordon, M. S.; Webb, S. P.; Stevens, W. J.; Krauss, M.; Garmer, D.; Basch, H.; Cohen, D. J. Chem. Phys. 1996, 105, 1968.
7. Ben-Nun, M.; Martinez, T. J. Chem. Phys. Lett. 1998, 290, 289.
8. Rick, S. W.; Stuart, S. J.; Berne, B. J. J. Chem. Phys. 1994, 101, 6141.
9. Sanderson, R. T. Science 1951, 114, 670.
10. Mulliken, R. S. J. Chem. Phys. 1934, 2, 782.
11. Parr, R. G.; Pearson, R. G. J. Am. Chem. Soc. 1983, 105, 7512.
12. Parr, R. G.; Yang, W. Density-Functional Theory of Atoms and Molecules; Oxford University Press: New York, 1989.
13. Morales, J. A.; Martinez, T. J. J. Phys Chem. A 2001, 105, 2842.
14. Itskowitz, P.; Berkowitz, M. J. Phys Chem. A 1997, 101, 5687.
15. Nalewajski, R. F. J. Am. Chem. Soc. 1984, 106, 944.
16. Iczokowski, R. P.; Margrave, J. L. J. Am. Chem. Soc. 1961, 83, 3547.
17. Stoer, J.; Bulirsch, R. Introduction to Numerical Analysis, 1st ed.; Springler-Verlag: New York, 1980.
18. Press, W. H.; Teukolsky, S. A.; Vetterling, W. T.; Flannerly, B. P. Numerical Recipes in Fortran: The Art of Scientific Computing, 2nd ed.; Cambridge University Press: Cambridge, 1992.
19. Parr, R. G.; Donnelly, R. A.; Levy, M.; Palke, W. E. J. Chem. Phys. 1978, 6S, 3801.
20. Fukui, K. Science 1982, 21S, 747.
21. Mulliken, R. S. J. Chem. Phys. 1962, 36, 3428.
22. Szabo, A.; Ostlund, N. S. Modern Quantum Chemistry, 1st ed.; Dover Publications Inc.: Mineola, NY, 1989.
23. Chirlian, L. E.; Francl, M. M. J. Comput. Chem. 1987, 8, 894.
24. Woods, R. J.; Khalil, M.; Pell, W.; Moffat, S. H.; Smith, V. H. J. Comput. Chem. 1990, 11, 297.
25. Breneman, C. M.; Wiberg, K. B. J. Comput. Chem. 1990, 11, 361.
26. Berkowitz, M. J. Am. Chem. Soc. 1987, 109, 4823.
27. Morales, J. A.; Martinez, T. J. J. Phys. Chem. A 2004, 108, 3076.
28. Chen, J.; Martinez, T. J. Chem. Phys. Lett. 2007, 438, 315.
29. McWeeney, R. Methods ofMolecular Quantum Mechanics, 2nd ed.; Academic Press: London, 1992.
30. Klauder, J. R.; Skagerstam, B. S. Coherent States, Applications in Physics and Mathematical Physics; World Scientific: Singapore, 1985.
31. Cohen-Tannoudji, C.; Diu, B.; Laloe, F. Quantum Mechanics; Wiley: New York 1977.
32. Morales, J. A.; Deumens, E.; Ohrn, Y. J. Math. Phys. 1999, 40, 766.
33. Zerner, M. C. In Reviews in Computational Chemistry; Lipkowitz, K. B., Boyd, D. B., Eds.; 1991; Vol. II, 313.
34. Levine, I. N. Quantum Chemistry, 6th ed.; Prentice Hall: Upper Saddle River, NJ, 2008.
35. Chelli, R.; Procacci, P.; Righini, R.; Califano, S. J. Chem. Phys. 1999, 111, 8569.
36. Goddard III, W. A.; Dunning, T. H., Jr.; Hunt, W. J.; Hay, P. J. Acc. Chem. Res. 1973, 6, 368.
37. Lovas, F. J.; Tiemann, E. J. Phys. Chem. Ref. Data 1974, 3, 609.
38. Herzberg, G. Molecular Spectra and Molecular Structure; Krieger Publishing Company: Malabar, FL, 1989.