Computation and interpretation of molecular Omega intracules

Journal of Chemical Physics

Volumn 127, Issue 1, 2007, Pages

  Crittenden, Deborah L ^a   Gill, Peter M W ^a  

^a AUSTRALIAN NATIONAL UNIVERSITY   (Australia)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTATION THEORY; ELECTRONS; NUMERICAL METHODS; WAVE FUNCTIONS;

ELECTRONIC WAVE FUNCTION; MOLECULAR SYSTEM;

MOLECULAR STRUCTURE;

EID: 34547850730     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2746028     Document Type: Article

References (62)

1. P. Hohenberg and W. Kohn, Phys. Rev. B 136, 864 (1964).
2. A. M. Lee and P. M. W. Gill, Chem. Phys. Lett. 313, 271 (1999).
3. P. M. W. Gill, A. M. Lee, N. Nair, and R. D. Adamson, J. Mol. Struct.: THEOCHEM 506, 303 (2000).
4. N. A. Besley, A. M. Lee, and P. M. W. Gill, Mol. Phys. 100, 1763 (2002).
5. N. A. Besley, D. P. O'Neill, and P. M. W. Gill, J. Chem. Phys. 118, 2033 (2003).
6. P. M. W. Gill, D. P. O'Neill, and N. A. Besley, Theor. Chem. Acc. 109, 241 (2003).
7. D. P. O'Neill and P. M. W. Gill, Phys. Rev. A 68, 022505 (2003).
8. P. M. W. Gill, D. L. Crittenden, D. P. O'Neill, and N. A. Besley, Phys. Chem. Chem. Phys. 8, 15 (2006).
9. N. A. Besley, J. Chem. Phys. 125, 074104 (2006).
10. N. A. Besley, Chem. Phys. Lett. 409, 63 (2005).
11. A. S. Eddington, Fundamental Theory (Cambridge, England, 1946).
12. C. A. Coulson and A. H. Neilson, Proc. Phys. Soc. London 78, 931 (1961).
13. W. A. Lester and M. Krauss, J. Chem. Phys. 41, 1407 (1964).
14. R. F. Curl and C. A. Coulson, Proc. Phys. Soc. London 85, 647 (1965).
15. A. J. Coleman, Int. J. Quantum Chem., Symp. 1S, 457 (1967).
16. K. E. Banyard and C. C. Baker, J. Chem. Phys. 51, 2680 (1969).
17. R. Benesch and V. H. Smith, Acta Crystallogr., Sect. A: Cryst. Phys., Diffr., Theor. Gen. Crystallogr. 26, 579 (1970).
18. R. Benesch and V. H. Smith, J. Chem. Phys. 55, 482 (1971).
19. R. J. Boyd and C. A. Coulson, J. Phys. B 6, 782 (1973).
20. A. J. Thakkar and V. H. Smith, Chem. Phys. Lett. 42, 476 (1976).
21. A. J. Thakkar and V. H. Smith, J. Chem. Phys. 67, 1191 (1977).
22. K. E. Banyard and C. E. Reed, J. Phys. B 11, 2957 (1978).
23. R. J. Boyd and M. C. Yee, J. Chem. Phys. 77, 3578 (1982).
24. A. J. Thakkar, A. N. Tripathi, and V. H. Smith, Int. J. Quantum Chem. 26, 157 (1984).
25. P. E. Regier and A. J. Thakkar, J. Phys. B 18, 3061 (1985).
26. J. M. Ugalde and R. J. Boyd, Int. J. Quantum Chem. 29, 1 (1986).
27. R. J. Boyd, C. Sarasola, and J. M. Ugalde, J. Phys. B 21, 2555 (1988).
28. K. E. Banyard, K. H. Albayati, and P. K. Youngman, J. Phys. B 21, 3177 (1988).
29. C. Sarasola, J. M. Ugalde, and R. J. Boyd, J. Phys. B 23, 1095 (1990).
30. J. M. Ugalde, C. Sarasola, L. Dominguez, and R. J. Boyd, J. Math. Chem. 6, 51 (1991).
31. J. Wang, A. J. Thakkar, and V. H. Smith, J. Chem. Phys. 97, 9188 (1992).
32. T. Koga, Y. Kasai, and A. J. Thakkar, Int. J. Quantum Chem. 46, 689 (1993).
33. J. Wang and V. H. Smith, Int. J. Quantum Chem. 49, 147 (1994).
34. J. Wang and V. H. Smith, Chem. Phys. Lett. 220, 331 (1994).
35. J. Wang and V. H. Smith, J. Phys. B 27, 5159 (1994).
36. J. Cioslowski, B. B. Stefanov, A. Tan, and C. J. Umrigar, J. Chem. Phys. 103, 6093 (1995).
37. J. Cioslowski and G. H. Liu, J. Chem. Phys. 105, 4151 (1996).
38. J. Cioslowski and G. H. Liu, J. Chem. Phys. 105, 8187 (1996).
39. J. Cioslowski and G. H. Liu, J. Chem. Phys. 109, 8225 (1998).
40. A. Sarsa, F. J. Galvez, and E. Buendia, J. Chem. Phys. 109, 7075 (1998).
41. H. Matsuyama, T. Koga, E. Romera, and J. S. Dehesa, Phys. Rev. A 57, 1759 (1998).
42. T. Koga and H. Matsuyama, J. Phys. B 31, 3765 (1998).
43. X. Fradera, C. Sarasola, J. M. Ugalde, and R. J. Boyd, Chem. Phys. Lett. 304, 393 (1999).
44. A. Sarsa, F. J. Galvez, and E. Buendia, J. Chem. Phys. 110, 5721 (1999).
45. F. A. de Saavedra, E. Buendia, F. J. Galvez, and A. Sarsa, Int. J. Quantum Chem. 79, 75 (2000).
46. E. Valderrama, X. Fradera, and J. M. Ugalde, J. Chem. Phys. 115, 1987 (2001).
47. A. J. Thakkar and B. S. Sharma, Int. J. Quantum Chem. 85, 258 (2001).
48. T. Koga, J. Chem. Phys. 116, 6910 (2002).
49. T. Koga, J. Chem. Phys. 117, 10493 (2002).
50. T. Koga, Theor. Chem. Acc. 110, 79 (2003).
51. E. G. Valderrama and J. M. Ugalde, J. Math. Chem. 37, 211 (2005).
52. R. Fondermann, M. Hanrath, M. Dolg, and D. P. O'Neill, Chem. Phys. Lett. 413, 237 (2005).
53. E. Wigner, Phys. Rev. 40, 749 (1932).
54. R. G. Parr and W. Yang, Density Functional Theory of Atoms and Molecules (Oxford University Press, New York, 1989).
55. M. Abramowitz and I. A. Stegun, Handbook of Mathematical Functions with Formulas, Graphs, and Mathematical Tables (Dover, New York, 1964).
56. Y. Shao, L. Fusti-Molnar, and Y. Jung, et al., Phys. Chem. Chem. Phys. 8, 3172 (2006).
57. S. F. Boys, Proc. R. Soc. London, Ser. A 200, 542 (1950).
58. M. Haser and R. Ahlrichs, J. Comput. Chem. 10, 104 (1988).
59. A. S. Kronrod, Dokl. Akad. Nauk SSSR 154, 283 (1964).
60. MATHEMATICA, Version 5, Wolfram Research Inc., Champaign, IL, 2003).
61. P. M. W. Gill, B. G. Johnson, and J. A. Pople, Chem. Phys. Lett. 217, 65 (1994).
62. M. E. Mura and P. J. Knowles, J. Chem. Phys. 104, 9848 (1996).