Molecular structure calculations without clamping the nuclei

Physical Chemistry Chemical Physics

Volumn 7, Issue 21, 2005, Pages 3664-3676

  Sutcliffe, Brian T ^a   Woolley, R Guy ^b  

^a EÖTVÖS LORÁND UNIVERSITY   (Hungary)

^b NOTTINGHAM TRENT UNIVERSITY   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

ALGORITHM; CHEMICAL MODEL; CHEMICAL STRUCTURE; COMPUTER SIMULATION; ELECTRICITY; ELEMENTARY PARTICLE; QUANTUM THEORY; REVIEW;

ALGORITHMS; COMPUTER SIMULATION; ELECTROSTATICS; ELEMENTARY PARTICLE INTERACTIONS; ELEMENTARY PARTICLES; MODELS, CHEMICAL; MODELS, MOLECULAR; MOLECULAR STRUCTURE; QUANTUM THEORY;

EID: 27844566215     PISSN: 14639076     EISSN: None     Source Type: Journal    
DOI: 10.1039/b509723c     Document Type: Review

References (78)

1. P. A. M. Dirac, Proc. R. Soc. London, Ser. A, 1929, 123, 714.
2. R. G. Woolley, in Handbook of Molecular Physics and Quantum Chemistry, Vol. 1, Fundamentals, ed., S. Wilson, John Wiley, 2003, part 7, ch. 40, p. 679.
3. M. Born and J. R. Oppenheimer, Ann. Phys., 1927, 84, 457.
4. M. Born and K. Huang, in Dynamical Theory of Crystal Lattices, Oxford University Press, Oxford, 1955, Appendix 8.
5. W. Heitler and F. London, Z. Phys., 1927, 44, 455.
6. H. Koppel, L. S. Cedarbaum, W. Domcke and S. S. Shaik, Angew. Chem. Int. Ed. Engl., 1983, 22, 210.
7. A. M. Frolov, Phys Rev. A, 2003, 67, 064501.
8. C. L. Pekeris, Phys. Rev., 1958, 112, 1649.
9. I. L. Thomas, Phys. Rev., 1969, 185, 90.
10. I. L. Thomas, Phys. Rev. A, 1970, 2, 1675.
11. I. L. Thomas, Phys. Rev. A, 1971, 3, 565.
12. I. L. Thomas, Phys. Rev. A, 1971, 4, 2120.
13. I. L. Thomas, Phys. Rev. A, 1972, 5, 1104.
14. I. L. Thomas and H. Joy, Phys. Rev. A, 1970, 2, 1200.
15. B. A. Petit, Chem. Phys. Lett., 1986, 20, 1899.
16. B. A. Petit and W. Dancura, J. Phys. B, 1987, 20, 1899.
17. H. Almström, Lett. Nuovo Cimento, 1973, 8, 983.
18. H. Almström, Nuovo Cimento B, 1975, 26, 279.
19. R. G. Woolley, Adv. Phys., 1976, 25, 27.
20. H. Essen, Int. J. Quantum Chem., 1977, 12, 721.
21. H. J. Monkhorst, Phys. Rev. A, 1987, 36, 1544.
22. J. Usukura, K. Vargas and Y. Suzuki, Phys. Rev A, 1998, 58, 1918.
23. P. M. Kozlowski and L. Adamowicz, J. Chem. Phys., 1991, 95, 6681.
24. M. Cafiero, S. Bubin and L. Adamowicz, Phys. Chem. Chem. Phys., 2003, 5, 1491.
25. M. Cafiero and L. Adamowicz, Chem. Phys. Lett., 2004, 387, 136.
26. M. Tachikawa, K. Mori, H. Nakai and K. Iguchi, Chem. Phys. Lett., 1998, 290, 437.
27. H. Nakai and K. Sodeyama, J. Chem. Phvs., 2003, 118, 1119.
28. A. D. Bocherov, E. D. Valeev and C. D. Sherrill, Mol. Phys., 2004, 102, 111.
29. M. V. Pak and S. Hammes-Schiffer, Phys. Rev. Lett., 2004, 92, 103002-1.
30. T. Kato, Trans. Am. Math. Soc., 1951, 70, 212.
31. W. Thirring, in Schrödinger Centenary, Celebrations of a Polymath, ed. C. W. Kilminster, Cambridge University Press, Cambridge, 1987, p. 65.
32. M. Reed and B. Simon, Methods of Modern Mathematical Physics, IV, Analysis of Operators, Academic Press, New York, 1978.
33. M. Reed and B. Simon, Methods of Modern Mathematical Physics, I, Functional Analysis, Academic Press, New York, revised and enlarged edition, 1980.
34. M. Reed and B. Simon, Methods of Modern Mathematical Physics, II, Fourier Analysis, Self-Adjointness, Academic Press, New York, 1975.
35. W. Thirring, in A Course in Mathematical Physics, 3, Quantum Mechanics of Atoms and Molecules, transl. E. M. Harrell, Springer-Verlag, NewYork, 1981.
36. J.-M. Combes and R. Seiler, Nato ASI Ser., Ser. B, 1980, 57, 435.
37. G. M. Zhislin, Tr. Mosk. Mat. Obshch., 1960, 9, 82.
38. E. H. Lieb and M. Loss, Adv. Theor. Math. Phys., 2003, 7, 667.
39. J. Uchiyama, Publ. Res. Inst. Math. Sci. Kyoto, Sect. A, 1967, 2, 117.
40. B. Simon, Quantum Mechanics for Hamiltonians Defined as Quadratic Forms, Princeton University Press, Princeton, NJ, 1971.
41. G. M. Zhislin, Theor. Math. Phys., 1971, 7, 571.
42. R. Nyden Hill, J. Math. Phys., 1977, 18, 2316.
43. J.-M. Richard, J. Fröhlich, G.-M. Graf and M. Seifert, Phys. Rev. Lett., 1993, 71, 1332.
44. M. B. Ruskai, Ann. I.H.P., 1990, 52, 397.
45. M. B. Ruskai, Commun. Math. Phys., 1991, 137, 553.
46. B. Simon, Helv. Phys. Acta. 1970, 43, 607.
47. S. A. Vugal'ter and G. M. Zhislin, Theor. Math. Phys., 1977, 32, 602.
48. W. D. Evans, R. T. Lewis and Y. Saito, Philos. Trans. R. Soc. London, Ser. A, 1992, 338, 113.
49. H. Weyl, The Theory of Groups and Quantum Mechanics, transi. H. P. Robertson, Dover, New York, 2nd edn, 1931.
50. G. Mackey, The Mathematical Foundations of Quantum Mechanics, Benjamin, New York, 1963.
51. P. Roman, Some Modern Mathematics for Physicists and Other Outsiders, Pergamon Press Inc., New York, vol. 2, 1975.
52. J. H. van Vleck, The Theory of Electric and Magnetic Susceptibilities, Clarendon Press, Oxford, 1932, §46.
53. A. G. Dumitru and R. G. Woolley, Mol. Phys., 1998, 94, 595.
54. R. G. Woolley and B. T. Sutcliffe, in Fundamental World of Quantum Chemistry, ed. E. J. Brändas and E. S. Kryachko, Kluwer Academic, 2003, vol. 1, p. 21.
55. R. Pauncz, Spin Eigenfunctions: Construction and Use, Plenum, New York and London, 1979, §7.4.1.
56. B. Sutcliffe, Adv. Chem. Phys., 2000, 114, 97.
57. C. A. Mead, Rev. Mod. Phys., 1992, 64, 51.
58. J.-M. Combes, P. Duclos and R. Seiler, in Rigorous Results in Atomic and Molecular Physics, ed. G. Velo and A. Wightman, Plenum, New York, 1981, p. 185.
59. M. Klein, A. Martinez, R. Seiler and X. P. Wang, Commun. Math. Phys., 1992, 143, 607.
60. G. Hagedorn, Commun. Math. Phys., 1980, 77, 1.
61. G. Hagedorn and A. Joye, Commun. Math. Phys., 2001, 223, 583.
62. G. Hagedorn. Theor. Chim. Acta, 1990, 77, 163.
63. A. Schmelzer and J. N. Murrell, Int. J. Quantum Chem., 1985, 28, 288.
64. M. A. Collins and D. F. Parsons, J. Chem. Phys., 1993, 99, 6756.
65. A. Brown, A. B. McCoy, B. B. Braams, Z. Jin and J. M. Bowman, J. Chem. Phys., 2004, 121, 4105.
66. H. Weyl, The Classical Groups: Their Invariants and Representations, Princeton University, Princeton, NJ, 2nd edn, 1946, p. 75.
67. B. Helffer and J. Sjöstrand, Commun. Partial Differ. Equations, 1984, 9, 337.
68. J. Katriel, J. Paldus and R. Pauncz, Int. J. Quantum Chem, 1985, 28, 181.
69. J. Katriel, J. Mol. Struct. (THEOCHEM), 2001, 547, 1.
70. C. Eckart, Phys. Rev., 1935, 47, 552.
71. H. C. Longuet-Higgins, Mol. Phys., 1963, 6, 445.
72. G. Ezra, Lect. Notes Chem., 1982, 28, 1.
73. B. T. Sutcliffe and R. G. Woolley, Chem. Phys. Lett., 2005, 408, 445.
74. G. Hunter. Int. J. Quantum Chem., 1975, 9, 237.
75. J. Czub and L. Wolniewicz, Mol. Phys., 1978, 36, 1301.
76. O. L. Polansky, A. G. Császár, S. V. Shirin, N. F. Zobov, P. Barletta, J. Tennyson, D. W. Schwenke and P. J. Knowles, Science, 2003, 299, 539.
77. L. Lathouwers and P. van Leuven, Adv. Chem. Phys., 1982, 49, 115.
78. E. Joos, H. D. Zeh, C. Kiefer, D. Giulini, J. Kupsch and I.-O. Stamatescu, Decoherence and the Appearance of a Classical World in Quantum Theory, Springer, Berlin, 2nd edn, 2003.