Population analysis of pair densities: A new way of visualization of molecular structure

International Journal of Quantum Chemistry

Volumn 60, Issue 1, 1996, Pages 75-82

  Ponec, Robert ^a,b   Jug, Karl ^a  

^a LEIBNIZ UNIVERSITY HANNOVER   (Germany)

^b INSTITUTE OF CHEMICAL PROCESS FUNDAMENTALS   (Czech Republic)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0348213225     PISSN: 00207608     EISSN: None     Source Type: Journal    
DOI: 10.1002/(SICI)1097-461X(1996)60:1<75::AID-QUA8>3.0.CO;2-2     Document Type: Article

References (40)

1. R. S. Mulliken, J. Chem. Phys. 36, 3428 (1962).
2. K. B. Wiberg, Tetrahedron 24, 1083 (1968).
3. M. S. Gopinathan and K. Jug, Theor. Chim. Acta 63, 497 (1983).
4. M. S. Gopinathan and K. Jug, Theor. Chim. Acta 63, 511 (1983).
5. K. Jug, J. Comput. Chem. 5, 555 (1984).
6. I. Mayer, Int. J. Quant. Chem. 29, 477 (1986).
7. I. Mayer, Chem. Phys. Lett. 97, 270 (1983).
8. M. S. Giambiagi, M. Giambiagi, and F. Jorge, Theor. Chim. Acta 68, 337 (1985).
9. D. L. Cooper, J. Gerratt, and M. Raimondi, Adv. Chem. Phys. 69, 319 (1987).
10. S. F. Boys, in Quantum Theory of Atoms, Molecules and the Solid State, O. Löwdin Ed. (Academic, New York, 1966), p. 253.
11. C. Edmiston and K. Ruedenberg, Rev. Mod. Phys. 35, 457 (1963).
12. J. Pipek and P. G. Mezey, J. Chem. Phys. 90, 4916 (1989).
13. R. S. Mulliken, J. Chem. Phys. 23, 1833 (1955).
14. R. McWeeny, J. Chem. Phys. 19, 1614 (1951); Ibid., 20, 920 (1951).
15. R. McWeeny, J. Chem. Phys. 19, 1614 (1951); Ibid., 20, 920 (1951).
16. E. A. Reed and F. Weinhold, J. Chem. Phys. 78, 4066 (1983).
17. P. C. Hiberty and C. Leforestier, J. Am. Chem. Soc. 100, 2012 (1978).
18. R. Ponec and M. Strnad, Int. J. Quant. Chem. 50, 43 (1994).
19. R. Ponec, Collect. Czech. Chem. Commun. 59, 555 (1994).
20. R. Ponec and R. Bochicchio, Int. J. Quant. Chem. 54, 99 (1995).
21. P. O. Löwdin, Phys. Rev. 97, 1474 (1955).
22. R. McWeeny and B. T. Sutcliffe, Methods of Molecular Quantum Mechanics, Chap. 4 (Academic, London, 1969).
23. W. N. Lipscomb, in Boron Hydride Chemistry, E. L. Muetterties Ed. (Academic, New York, 1975).
24. K. Wade, Electron Deficient Compounds. Studies in Modern Chemistry (T. Nelson and Sons, London, 1971).
25. M. Sironi, M. Raimondi, D. L. Cooper, and J. Gerratt, J. Phys. Chem. 95, 10617 (1991).
26. J. Cioslowski and M. L. McKee, J. Phys. Chem. 96, 9264 (1992).
27. J. B. Collins, J. D. Dill, E. D. Jemmis, Y. Apeloig, P. von R. Schleyer, R. Seeger, and J. A. Pople, J. Am. Chem. Soc. 98, 5419 (1976).
28. D. N. Nanda and K. Jug, Theor. Chim. Acta 57, 95 (1980).
29. A. B. Sannigrahi and T. Kar, Chem. Phys. Lett. 173, 564 (1990).
30. M. Giambiagi, M. S. Giambiagi, and K. C. Mundin, Struct. Chem. 1, 123 (1990).
31. T. Kar and K. Jug, Int. J. Quant. Chem. 53, 407 (1995).
32. K. Jug, E. Fasold, and M. S. Gopinathan, J. Comput. Chem. 10, 965 (1989).
33. K. Jug, E. Fasold, and A. M. Köster, Chem. Phys. Lett. 188, 294 (1992).
34. A. M. Köster and K. Jug, Int. J. Quant. Chem. 48, 295 (1993).
35. R. F. W. Bader and H. Essen, J. Chem. Phys. 80, 1943 (1984).
36. J. P. Ritchie and S. M. Bachrach, J. Am. Chem. 109, 5959 (1987).
37. R. Ponec, F. Uhlík, and D. L. Cooper, Croat. Chem. Acta 68 149 (1995).
38. L. H. Reed and L. C. Allen, Int. J. Quant. Chem. Symp. 25, 489 (1991).
39. E. Kaufmann and P. von R. Schleyer, Inorg. Chem. 108, 3987 (1988).
40. T. Kar and K. Jug, Chem. Phys. Lett. 214, 615 (1993).