The matrix form of the noncanonical theory of molecular orbitals

International Journal of Quantum Chemistry

Volumn 72, Issue 6, 1999, Pages 559-570

  Gineityte, V ^a  

^a VILNIUS UNIVERSITY   (Lithuania)

Author keywords

Block diagonalization problem; Brillouin theorem; Noncanonical MOs; One electron density matrix; Saturated organic molecules

Indexed keywords

EID: 0141461938     PISSN: 00207608     EISSN: None     Source Type: Journal    
DOI: 10.1002/(SICI)1097-461X(1999)72:6<559::AID-QUA3>3.0.CO;2-C     Document Type: Article

References (50)

1. Huzinaga, S. The MO Method; Mir: Moscow, 1983 (in Russian).
2. Zülicke, L. Quantenchemie, Bd.1, Grunlagen and Algemeine Methoden; Deutscher Verlag der Wissenschaften: Berlin, 1973.
3. McWeeny, R.; Sutcliffe, B. T. Methods of Molecular Quantum Mechanics: Academic London, 1969.
4. Koopmana, T. A. Physica 1934, 1, 104.
5. Localization and Delocalization in Quantum Chemistry, Atoms and Molecules in the Ground State: Chalvet, O., Ed.; Reidel: Dordrecht, 1975; Vol. 1.
6. Cao, X.; Wang, J. Chem Phys Lett 1988, 146, 41.
7. Kapuy, E.; Daudel, R.; Kozmutza, C. J Mol Struct (Theochem) 1988, 181, 237.
8. Anderson, P. W. Phys Rev Lett 1968, 21, 13.
9. Adams, W. H. J Chem Phys 1961, 34, 89.
10. Adams, W. H. J Chem Phys 1962, 37, 2009.
11. Gilbert, T. L. In Molecular Orbitals in Chemistry, Physics and Biology; Löwdin, P.O.; Pullman, B., Eds.; Academic: New York, London, 1964; p 405.
12. Adams, W. H. J Chem Phys 1965, 42, 4030.
13. Schlosser, H. J Chem Phys 1970, 53, 4035.
14. Anderson, P. W. Phys Rev 1969, 181, 25.
15. Weeks, J. D.; Anderson, P. W.; Davidson, A. G. H. J Chem Phys 1973, 58, 1388.
16. Matsuoka, O. J Chem Phys 1977, 66, 1245.
17. Daudey, J. P. Chem Phys Lett 1974, 24, 574.
18. Mayer, I. Chem Phys Lett 1982, 89, 390.
19. Surján, P. R.; Mayer, I.; Kertész, M. J Chem Phys 1982, 77, 2454.
20. Mayer, I.; Surján, P. R. J Chem Phys 1984, 80, 5649.
21. Gineityte, V. J Mol Struct (Theochem) 1993, 288, 111.
22. Gineityte, V. J Mol Struct (Theochem) 1995, 333, 297.
23. Gineityte, V. J Mol Struct (Theochem) 1995, 343, 183.
24. Gineityte, Int J Quantum Chem 1998, 68, 119.
25. Löwdin, P. O. J Chem Phys 1951, 19, 1396.
26. Löwdin, P. O. J Mol Spectrosc 1964, 14, 112.
27. Löwdin, P. O. J Math Phys 1965, 6, 1341.
28. McWeeny, R. Methods in Molecular Quantum Mechanics, 2nd ed.; Academic: London, 1992.
29. Zahradnik. R.; Polák, R. Elements of Quantum Chemistry; Plenum: New York, 1980.
30. Gineityte, V. J Mol Struct (Theochem) 1995, 342, 219.
31. Löwdin, P. O. Sven Kem Tidskr 1955, 67, 380.
32. Löwdin, P. O. Adv Quantum Chan 1970, 5, 185.
33. Mestechkin, M. M. Metod Matricy Plotnosti v Teorii Molekul; Naukova Dumka: Kiev, 1977.
34. Landau, L. D.; Lifshits, E. M. Quantum Mechanics: The Nonrelativistic Theory; Nauka: Moscow, 1974.
35. Flygare, W. H. Molecular Structure and Dynamics; Prentice-Hall: Englewood Cliffs, NJ, 1978.
36. Imamura, A. Mol Phys 1968, 15, 225.
37. Libit, L.; Hoffmann, R. J Am Chem Soc 1974, 96, 1370.
38. Whangbo, M.-H.; Schlegel, H. B.; Wolfe, S. J Am Chem Soc 1977, 99, 1296.
39. Salem, L. J Am Chem Soc 1968, 90, 543.
40. Gineityte, V. J Mol. Struct (Theochem) 1996, 364, 85.
41. Gineityte, V. J Mol Struct (Theochem) 1998, 430, 97.
42. Gineityte, V., in preparation.
43. Carlson, B. C.; Keller, J. M. Phys Rev 1957, 105, 102.
44. Mestechkin, M. M. Theoretitch Eksperim Khim 1976, 12, 739.
45. Cohen, L.; Frischberg, C. J Chem Phys 1976, 65, 4234.
46. Simonetta, M.; Gianinetti, E. In Molecular Orbitals in Chemistry, Physics and Biology; Löwdin, P.O.; Pullman, B. Academic New York, London, 1964; pp. 83-112.
47. Mulliken, R. J Chem Phys 1955, 23, 1833, 2343.
48. Magnasco, V.; Perico, A. J Chem Phys 1967, 47, 971.
49. Magnasco, V.; Perico, A. J Chem Phys 1968, 48, 800.
50. Lankaster, P. Theory of Matrices; Academic New York, 1969.