Analysis of multiconfigurational wave functions in terms of hole-particle distributions

Journal of Chemical Physics

Volumn 124, Issue 22, 2006, Pages

  Luzanov, A V ^a   Prezhdo, O V ^b  

^a INSTITUTE FOR SINGLE CRYSTALS   (Ukraine)

^b UNIVERSITY OF WASHINGTON   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CLOSED SHELL ATOMS; DENSITY MATRICES; HOLE PARTICLE DISTRIBUTIONS; MOLECULAR DISSOCIATION; WAVE FUNCTIONS;

COMPUTATIONAL METHODS; COUPLED CIRCUITS; ELECTRIC EXCITATION; ELECTRONS; LARGE SCALE SYSTEMS; MOLECULAR DYNAMICS; STATISTICAL METHODS;

QUANTUM ELECTRONICS;

EID: 33745146495     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2204608     Document Type: Article

References (95)

1. D. A. Kirzhnits, Field Theoretical Methods in Many Body Systems (Pergamon, London, 1967).
2. S. Wilson, Electron Correlation in Molecules (Clarendon, New York, 1989).
3. J. P. Blaisot and G. Ripka, Quantum Theory of Finite Systems (Massachusetts Institute of Technology, Massachusetts, 1986).
4. J. Paldus, in Methods in Computational Molecular Physics, edited by, S. Wilson, and, G. Diercksen, (Plenum, NY, 1992), p. 99.
5. J. Linderberg and Y. Öhrn, Propagators in Quantum Chemistry (Wiley, New York, 2004).
6. A. D. Sherrill and H. F. Shaeffer III, Adv. Quantum Chem. 34, 143 (1999).
7. P.-O. Lowdin, Phys. Rev. 97, 1490 (1955).
8. N. N. Bogolyubov, Lectures on Quantum Statistics (Gordon and Breach, New York, 1970).
9. E. R. Davidson, Reduced Density Matrices in Quantum Chemistry (Academic, New York, 1976).
10. R. McWeeny, Rev. Mod. Phys. 32, 335 (1960); Methods of Molecular Quantum Mechanics, 2nd ed. (Academic, London, 1992).
11. R. McWeeny, Rev. Mod. Phys. 32, 335 (1960); Methods of Molecular Quantum Mechanics, 2nd ed. (Academic, London, 1992).
12. S. Mukamel, Principles of Nonlinear Optical Spectroscopy (Oxford University Press, New York, 1995); J. A. Coleman and V. J. Yukalov, Reduced Density Matrices: Coulson Challenge (Springer-Verlag, New York, 2000).
13. S. Mukamel, Principles of Nonlinear Optical Spectroscopy (Oxford University Press, New York, 1995); J. A. Coleman and V. J. Yukalov, Reduced Density Matrices: Coulson Challenge (Springer-Verlag, New York, 2000).
14. P. M. W. Gill, D. P. O'Neill, and N. A. Besley, Theor. Chem. Acc. 1432-881X 109, 241 (2003); N. A. Besley, D. P. O'Neill, and P. M. W. Gill, J. Chem. Phys. 0021-9606 10.1063/1.1532311 118, 2033 (2003); N. A. Besley and P. M. W. Gill, J. Chem. Phys. 120, 7290 (2004).
15. P. M. W. Gill, D. P. O'Neill, and N. A. Besley, Theor. Chem. Acc. 1432-881X 109, 241 (2003); N. A. Besley, D. P. O'Neill, and P. M. W. Gill, J. Chem. Phys. 0021-9606 10.1063/1.1532311 118, 2033 (2003); N. A. Besley and P. M. W. Gill, J. Chem. Phys. 120, 7290 (2004).
16. P. M. W. Gill, D. P. O'Neill, and N. A. Besley, Theor. Chem. Acc. 1432-881X 109, 241 (2003); N. A. Besley, D. P. O'Neill, and P. M. W. Gill, J. Chem. Phys. 0021-9606 10.1063/1.1532311 118, 2033 (2003); N. A. Besley and P. M. W. Gill, J. Chem. Phys. 120, 7290 (2004).
17. A. V. Luzanov and O. V. Prezhdo, Int. J. Quantum Chem. 96, 474 (2004).
18. I. Mayer, Chem. Phys. Lett. 97, 270 (1983).
19. M. S. de Giambiagi, S. M. Giambiagi, and F. Jorge, Theor. Chim. Acta 68, 337 (1985).
20. R. Ponec and F. I. Uhlik, Croat. Chem. Acta 69, 941 (1996).
21. A. V. Luzanov and O. V. Prezhdo, Int. J. Quantum Chem. 102, 582 (2005).
22. R. C. Bochicchio, H. F. Reale, and J. A. Medrano, Phys. Rev. B 40, 7186 (1989).
23. V. A. Veryazov, A. L. Leko, and R. A. Evarestov, Phys. Solid State. B 41, 1286 (1999).
24. F. Colmenero, C. Perez del Valle, and C. Valdemoro, Phys. Rev. A 1050-2947 10.1103/PhysRevA.47.971 47, 971 (1993); L. M. Tel, E. Perez-Romero, F. J. Casquero, and C. Valdemoro, Phys. Rev. A 67, 052504 (2003).
25. F. Colmenero, C. Perez del Valle, and C. Valdemoro, Phys. Rev. A 1050-2947 10.1103/PhysRevA.47.971 47, 971 (1993); L. M. Tel, E. Perez-Romero, F. J. Casquero, and C. Valdemoro, Phys. Rev. A 67, 052504 (2003).
26. D. A. Mazziotti, Int. J. Quantum Chem. 70, 557 (1998).
27. R. C. J. Bochicchio, J. Mol. Struct.: THEOCHEM 429, 229 (1998).
28. C. Garrod and J. K. Percus, J. Math. Phys. 0022-2488 10.1063/1.1704098 5, 1756 (1964); M. M. Mestechkin, Teor. Mat. Fiz. 0564-6162 2, 287 (1969); M. B. Russkai J. Math. Phys. 11, 3218 (1970).
29. C. Garrod and J. K. Percus, J. Math. Phys. 0022-2488 10.1063/1.1704098 5, 1756 (1964); M. M. Mestechkin, Teor. Mat. Fiz. 0564-6162 2, 287 (1969); M. B. Russkai J. Math. Phys. 11, 3218 (1970).
30. C. Garrod and J. K. Percus, J. Math. Phys. 0022-2488 10.1063/1.1704098 5, 1756 (1964); M. M. Mestechkin, Teor. Mat. Fiz. 0564-6162 2, 287 (1969); M. B. Russkai J. Math. Phys. 11, 3218 (1970).
31. M. Nooijen and J. G. Snijders, Int. J. Quantum Chem. 47, 3 (1993).
32. E. Hanamura and H. Haug, Solid State Commun. 15, 1567 (1974); F. Troyani, U. Hohenester and E. Molinari, 65, R16130 (2002).
33. E. Hanamura and H. Haug, Solid State Commun. 15, 1567 (1974); F. Troyani, U. Hohenester and E. Molinari, 65, R16130 (2002).
34. K. Takatsuka, T. Fueno, and K. J. Yamaguchi, Theor. Chim. Acta 0040-5744 10.1007/BF00549017 48, 175 (1978); V. N. Staroverov and E. R. Davidson, J. Am. Chem. Soc. 122, 186 (2000).
35. K. Takatsuka, T. Fueno, and K. J. Yamaguchi, Theor. Chim. Acta 0040-5744 10.1007/BF00549017 48, 175 (1978); V. N. Staroverov and E. R. Davidson, J. Am. Chem. Soc. 122, 186 (2000).
36. M. Head-Gordon, Chem. Phys. Lett. 372, 508 (2003).
37. A. V. Luzanov and O. A. Zhikol, Int. J. Quantum Chem. 104, 167 (2005).
38. R. J. Bartlett, in Modern Electronic Structure Theory, Advanced Series in Physical Chemistry Vol. 2, edited by, D. R. Yarcony, (World Scientific, Singapore, 1995) p. 1047.
39. H. Nakatsuji and K. Hirao, J. Chem. Phys. 68, 2053 (1978).
40. A. V. Luzanov, Theor. Math. Phys. 30, 232 (1977).
41. A. V. Luzanov, Yu. F. Pedash, and V. V. Ivanov, Research Reports in Physics: Condensed Matter, edited by, I. I. Ukrainski, and, A. A. Ovchinnikov, (Springer-Verlag, Heidelberg, 1991 p. 93).
42. J. Harriman Int. J. Quantum Chem. 15, 611 (1979).
43. J. E. Mardsen, T. Ratiu, and R. Abraham, Manifolds, Tensor Analysis and Applications (Springer, New York, 2001).
44. R. F. W. Bader, Atoms in Molecules: Quantum Theory (Oxford University Press, Oxford, UK, 1990).
45. K. R. Roby, Mol. Phys. 27, 81 (1974).
46. A. E. Clark and E. R. Davidson, J. Chem. Phys. 115, 7382 (2001).
47. W. Kutzelnigg and V. H. Smith, Jr., Int. J. Quantum Chem. 2, 531 (1968).
48. V. N. Staroverov and E. R. Davidson, Chem. Phys. Lett. 330, 161 (2000).
49. I. Zilberg and S. Ph. Rusankin, Chem. Phys. Lett. 394, 165 (2004).
50. R. Krishnan, H. B. Schlegel, and J. A. Pople, J. Chem. Phys. 72, 4654 (1980).
51. G. E. Scuseria, C. L. Janssen, and H. F. Schaefer III, J. Chem. Phys. 89, 7382 (1988).
52. W. Meyer, J. Chem. Phys. 64, 2901 (1976).
53. P. Knowless, M. Schutz, H.-J. Werner, in Modern Methods and Algorithms of Quantum Chemistry, NIC Series Vol. 1, edited by, J. Grotendorst, (NIC, Julich, 2000), pp. 69-151.
54. A. V. Luzanov, Teor. Eksp. Khim. 11, 3 (1975).
55. A. V. Luzanov and Yu. F. Pesash, Teor. Eksp. Khim. 21, 385 (1985).
56. J. B. Foresman, M. Head-Gordon, J. A. Pople, and M. J. Frisch, J. Phys. Chem. 96, 135 (1992).
57. A. M. Lane, Nuclear Theory (Benjamin, New York, 1964).
58. S. Grimme, Chem. Phys. Lett. 0009-2614 10.1016/0009-2614(96)00722-1 259, 128 (1996); S. Hirata, M. Head-Gordon, Chem. Phys. Lett. 314, 291 (1999).
59. S. Grimme, Chem. Phys. Lett. 0009-2614 10.1016/0009-2614(96)00722-1 259, 128 (1996); S. Hirata, M. Head-Gordon, Chem. Phys. Lett. 314, 291 (1999).
60. A. V. Luzanov, Usp. Khim. 49, 2086 (1980).
61. V. G. Mitina, V. V. Ivanov, O. A. Ponomarev, L. A. Sleta, and V. M. Shershukov, Mol. Eng. 0925-5125 10.1007/BF01886374 6, 249 (1996); A. V. Luzanov, J. Struct. Chem. 43, 711 (2002).
62. V. G. Mitina, V. V. Ivanov, O. A. Ponomarev, L. A. Sleta, and V. M. Shershukov, Mol. Eng. 0925-5125 10.1007/BF01886374 6, 249 (1996); A. V. Luzanov, J. Struct. Chem. 43, 711 (2002).
63. A. I. Krylov, Chem. Phys. Lett. 0009-2614 10.1016/S0009-2614(01)00287-1 338, 375 (2001); A. I. Krylov, Chem. Phys. Lett. 350, 522 (2001).
64. A. I. Krylov, Chem. Phys. Lett. 0009-2614 10.1016/S0009-2614(01)00287-1 338, 375 (2001); A. I. Krylov, Chem. Phys. Lett. 350, 522 (2001).
65. A. V. Luzanov, J. Struct. Chem. 45, 771 (2004).
66. S. Tretiak and S. Mukamel, Chem. Rev. (Washington, D.C.) 102, 3171 (2002).
67. F. Guo, M. Chandross, and S. Mazumdar, Phys. Rev. Lett. 74, 2086 (1995).
68. T. D. Crawford and H. F. Shaeffer III, Rev. Comput. Chem. 14, 33 (2000).
69. N. C. Handy and H. F. Schaefer III, J. Chem. Phys. 81, 5031 (1984).
70. R. A. Chiles and C. E. Dykstra, J. Chem. Phys. 74, 4544 (1981).
71. N. C. Handy, J. A. Pople, M. Head-Gordon, K. Raghavachari, and G. W. Truck, Chem. Phys. Lett. 164, 185 (1989).
72. K. A. Brueckner and W. Wade, Phys. Rev. 103, 1008 (1956).
73. MATHEMATICA-5, Wolfram Research, Champaign, Illinois.
74. A. V. Luzanov, A. L. Wulfov, and V. O. Krouglov, Chem. Phys. Lett. 197, 614 (1992).
75. R. Rousseau and D. Marx, Phys. Rev. A 56, 617 (1997).
76. G. Herzberg, Molecular Spectra and Molecular Structure III (Van Nostrand Reinhold, New York, 1966).
77. A. D. Bochevarov and D. Sherrill, J. Chem. Phys. 122, 234110 (2005).
78. L. Salem, Electrons in Chemical Reactions: First Principles (Wiley, New York, 1982).
79. W. T. Borden and E. R. Davidson, Acc. Chem. Res. 14, 69 (1981).
80. L. V. Slipchenko and A. I. Krylov, J. Chem. Phys. 0021-9606 10.1063/1.1498819 117, 4694 (2002); Y. Shao, A. I. Krylov, and M. Head-Gordon, J. Chem. Phys. 118, 4807 (2003).
81. L. V. Slipchenko and A. I. Krylov, J. Chem. Phys. 0021-9606 10.1063/1.1498819 117, 4694 (2002); Y. Shao, A. I. Krylov, and M. Head-Gordon, J. Chem. Phys. 118, 4807 (2003).
82. W. Stier and O. V. Prezhdo, J. Phys. Chem. B 1089-5647 10.1021/jp014267b 106, 8047 (2002); W. R. Duncan and O. V. Prezhdo, J. Phys. Chem. B 1089-5647 10.1021/jp046342z 109, 365 (2005); W. R. Duncan and O. V. Prezhdo, J. Phys. Chem. B 1089-5647 109, 17998 (2005); W. Stier, W. R. Duncan, and O. V. Prezhdo, Adv. Mater. (Weinheim, Ger.) 0935-9648 10.1002/adma.200306027 16, 240 (2004); W. R. Duncan, W. Stier, and O. V. Prezhdo, J. Am. Chem. Soc. 0002-7863 10.1021/ja042156v 127, 7941 (2005); C. F. Craig, W. R. Duncan, and O. V. Prezhdo, Phys. Rev. Lett. 95, 163001 (2005).
83. W. Stier and O. V. Prezhdo, J. Phys. Chem. B 1089-5647 10.1021/jp014267b 106, 8047 (2002); W. R. Duncan and O. V. Prezhdo, J. Phys. Chem. B 1089-5647 10.1021/jp046342z 109, 365 (2005); W. R. Duncan and O. V. Prezhdo, J. Phys. Chem. B 1089-5647 109, 17998 (2005); W. Stier, W. R. Duncan, and O. V. Prezhdo, Adv. Mater. (Weinheim, Ger.) 0935-9648 10.1002/adma.200306027 16, 240 (2004); W. R. Duncan, W. Stier, and O. V. Prezhdo, J. Am. Chem. Soc. 0002-7863 10.1021/ja042156v 127, 7941 (2005); C. F. Craig, W. R. Duncan, and O. V. Prezhdo, Phys. Rev. Lett. 95, 163001 (2005).
84. W. Stier and O. V. Prezhdo, J. Phys. Chem. B 1089-5647 10.1021/jp014267b 106, 8047 (2002); W. R. Duncan and O. V. Prezhdo, J. Phys. Chem. B 1089-5647 10.1021/jp046342z 109, 365 (2005); W. R. Duncan and O. V. Prezhdo, J. Phys. Chem. B 1089-5647 109, 17998 (2005); W. Stier, W. R. Duncan, and O. V. Prezhdo, Adv. Mater. (Weinheim, Ger.) 0935-9648 10.1002/adma.200306027 16, 240 (2004); W. R. Duncan, W. Stier, and O. V. Prezhdo, J. Am. Chem. Soc. 0002-7863 10.1021/ja042156v 127, 7941 (2005); C. F. Craig, W. R. Duncan, and O. V. Prezhdo, Phys. Rev. Lett. 95, 163001 (2005).
85. W. Stier and O. V. Prezhdo, J. Phys. Chem. B 1089-5647 10.1021/jp014267b 106, 8047 (2002); W. R. Duncan and O. V. Prezhdo, J. Phys. Chem. B 1089-5647 10.1021/jp046342z 109, 365 (2005); W. R. Duncan and O. V. Prezhdo, J. Phys. Chem. B 1089-5647 109, 17998 (2005); W. Stier, W. R. Duncan, and O. V. Prezhdo, Adv. Mater. (Weinheim, Ger.) 0935-9648 10.1002/adma.200306027 16, 240 (2004); W. R. Duncan, W. Stier, and O. V. Prezhdo, J. Am. Chem. Soc. 0002-7863 10.1021/ja042156v 127, 7941 (2005); C. F. Craig, W. R. Duncan, and O. V. Prezhdo, Phys. Rev. Lett. 95, 163001 (2005).
86. W. Stier and O. V. Prezhdo, J. Phys. Chem. B 1089-5647 10.1021/jp014267b 106, 8047 (2002); W. R. Duncan and O. V. Prezhdo, J. Phys. Chem. B 1089-5647 10.1021/jp046342z 109, 365 (2005); W. R. Duncan and O. V. Prezhdo, J. Phys. Chem. B 1089-5647 109, 17998 (2005); W. Stier, W. R. Duncan, and O. V. Prezhdo, Adv. Mater. (Weinheim, Ger.) 0935-9648 10.1002/adma.200306027 16, 240 (2004); W. R. Duncan, W. Stier, and O. V. Prezhdo, J. Am. Chem. Soc. 0002-7863 10.1021/ja042156v 127, 7941 (2005); C. F. Craig, W. R. Duncan, and O. V. Prezhdo, Phys. Rev. Lett. 95, 163001 (2005).
87. W. Stier and O. V. Prezhdo, J. Phys. Chem. B 1089-5647 10.1021/jp014267b 106, 8047 (2002); W. R. Duncan and O. V. Prezhdo, J. Phys. Chem. B 1089-5647 10.1021/jp046342z 109, 365 (2005); W. R. Duncan and O. V. Prezhdo, J. Phys. Chem. B 1089-5647 109, 17998 (2005); W. Stier, W. R. Duncan, and O. V. Prezhdo, Adv. Mater. (Weinheim, Ger.) 0935-9648 10.1002/adma.200306027 16, 240 (2004); W. R. Duncan, W. Stier, and O. V. Prezhdo, J. Am. Chem. Soc. 0002-7863 10.1021/ja042156v 127, 7941 (2005); C. F. Craig, W. R. Duncan, and O. V. Prezhdo, Phys. Rev. Lett. 95, 163001 (2005).
88. C. K. Jorgensen, Orbitals in Atoms and Molecules (Academic, London, 1962).
89. A. E. Reed, R. B. Weinstock, and F. Weinhold, J. Chem. Phys. 83, 735 (1985); F. Weinhold, in Encyclopedia of Computational Chemistry, edited by, P. v. R. Schleyer, (Wiley, Chichester, 1998), Vol. 3, p. 1792.
90. A. E. Reed, R. B. Weinstock, and F. Weinhold, J. Chem. Phys. 83, 735 (1985); F. Weinhold, in Encyclopedia of Computational Chemistry, edited by, P. v. R. Schleyer, (Wiley, Chichester, 1998), Vol. 3, p. 1792.
91. C. D. Sherrill, A. I. Krylov, E. F. C. Bird, and M. Head-Gordon, J. Chem. Phys. 109, 4171 (1998).
92. K. Jankowski and P. Sterna, J. Phys. A 32, 2447 (1999).
93. M. A. Kamel and L. N. Labzowsky, Teor. Eksp. Khim. 9, 579 (1973)
94. G. E. Vaiman, A. V. Luzanov, and M. M. Mestechkin, Theor. Math. Phys. 28, 634 (1976);
95. H. Nakatsuji, Phys. Rev. A 14, 41 (1976).