The electron and nuclear orbitals model: Current challenges and future prospects

Molecular Physics

Volumn 102, Issue 1, 2004, Pages 111-123

  Bochevarov, Arteum D ^a   Valeev, Edward F ^a   Sherrill, C David ^a  

^a GEORGIA INSTITUTE OF TECHNOLOGY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

APPROXIMATION THEORY; CHEMICAL BONDS; CORRELATION METHODS; EIGENVALUES AND EIGENFUNCTIONS; ELECTRIC FIELDS; ELECTRONIC STRUCTURE; HAMILTONIANS; HYDRIDES; KINETIC ENERGY; MATRIX ALGEBRA; MOLECULAR STRUCTURE; PHYSICAL CHEMISTRY; POTENTIAL ENERGY; QUANTUM THEORY;

ELECTRON ORBITALS MODELS; FERMIONIC ORBITALS; NUCLEAR ORBITALS MODELS; WAVE FUNCTIONS;

MOLECULAR PHYSICS;

EID: 3042783228     PISSN: 00268976     EISSN: None     Source Type: Journal    
DOI: 10.1080/00268970410001668525     Document Type: Article

References (52)

1. BORN, M., and OPPENHEIMER, R., 1927, Ann. Phys. (Paris), 84, 457.
2. CAFIERO, M., and ADAMOWICZ, L., 2002, J. chem. Phys., 116, 5557.
3. CAFIERO, M., and ADAMOWICZ, L., 2002, Phys. Rev. Lett., 89, 073001.
4. BUBIN, S., and ADAMOWICZ, L., 2003. J. chem. Phvs., 118, 3079.
5. CAFIERO, M., BUBIN. S., and ADAMOWICZ, L., 2003, Phys. Chem. chem. Phys., 5, 1491.
6. WOLNIEWICZ, L., 1974, Chem. Phys. Lett., 24, 461.
7. WOLNIEWICZ, L., 1995, J. chem. Phys., 103, 1792.
8. HANDY, N. C., YAMAGUCHI, Y., and SCHAEFER, H. F., 1986, J. chem. Phys., 84, 4481.
9. HANDY, N. C., and LEE, A. M., 1996, Chem. Phys. Lett., 252, 425.
10. SCHWENKE, D. W., 2003, J. chem. Phys., 114, 1693.
11. SCHWENKE, D. W., 2003, J. phys. Chem. A, 105, 2352.
12. VALEEV, E. F., and SHERRILL, C. D., 2003, J. chem. Phys., 118, 3921.
13. DEUMENS, E., Diz, A., LONGO, R., and ÖHRN, Y., 1994, Rev. mod. Phys., 66, 917.
14. DEUMENS, E., and OHRN, Y., 2001, J. phys. Chem. A, 105, 2660.
15. FOCK, V., 1930, Z. Phys., 61, 126; 1930, ibid., 62, 795; 1932, ibid., 75, 622.
16. FOCK, V., 1930, Z. Phys., 61, 126; 1930, ibid., 62, 795; 1932, ibid., 75, 622.
17. FOCK, V., 1930, Z. Phys., 61, 126; 1930, ibid., 62, 795; 1932, ibid., 75, 622.
18. HARTREE, D. R., 1948, Proc. Cambridge Phil. Soc., 45, 230.
19. THOMAS, I. L., 1969, Phys. Rev., 185, 90.
20. THOMAS, I. L., and JOY, H. W., 1970, Phys. Rev. A, 2, 1200.
21. TACHIKAWA, M., MORI, K., NAKAI, H., and IGUCHI, K., 1998, Chem. Phys. Lett., 290, 437.
22. TACHIKAWA, M., and OSAMURA, Y., 2000, Theor. Chem. Ace., 104, 29.
23. TACHIKAWA, M., MORI, K., and OSAMURA, Y., 1999, Molec. Phys., 96, 1207.
24. ISHIDA, M., TACHIKAWA, M., TOKIWA, H., MORI, K., and ISHII, A., 1999, Surf. Sci., 438, 47.
25. TACHIKAWA, M., 2002, Molec. Phys., 100, 881.
26. NAKAI, H., 2002, Int. J. Quantum Chem., 86, 511.
27. NAKAI, H., SODEYAMA, K., and HOSHINO, M., 2001, Chem. Phys. Lett., 345, 118.
28. WEBB, W. P., IORDANOV, T., and HAMMES-SCHIFFER, S., 2002, J. chem. Phys., 117, 4106.
29. TACHIKAWA, M., 2002, Chem. Phys. Lett., 360, 494.
30. NAKAI, H., and SODEYAMA, K., 2003, J. chem. Phys., 118, 1119.
31. MONKHORST, H. J., 1999, Int. J. Quantum Chem., 72, 281.
32. KATO, T., 1957, Commun, pure. appl. Math., 10, 151.
33. SUTCLIFFE, B. T., 1995, J. molec. Struct. (THEOCHEM), 341, 217.
34. ROOTHAAN, C. C. J., 1951, Rev. mod. Phys., 23, 69.
35. KUTZELNIGG, W., 1997, Molec. Phys., 90, 909.
36. WOOLLEY, R. G., and SUTCLIFFE, B. T., 1976, Chem. Phys. Lett., 45, 393.
37. PULAY, P., 1980, Chem. Phys. Lett., 73, 393.
38. PULAY, P., 1982, J. comput. Chem., 3, 556.
39. WILSON, S., 1987, Ab Initio Methods in Quantum Chemistry - I, edited by K. P. Lawley (New York: John Wiley & Sons), p. 439.
40. BISHOP, D., and CHEUNG, L. M., 1980, Adv. quanum Chem., 12, 1.
41. Mathematica, Version 5, 2003 (Champaign, IL, Wolfram Research Inc.).
42. VALEEV, E. F., 2003, SeQuant: Mathematics package to manipulate secondary-quantized expressions, Version 1.0 (http://www.ccmst.gatech.edu/ evaleev/).
43. KOZLOWSKI, P. M., and ADAMOWICZ, L., 1993, Chem. Rev., 93, 2007.
44. KINGHORN, D. B., and ADAMOWICZ, L., 2000, J. chem. Phys., 113, 4203.
45. ZHENG, D. C., BARRETT, B. R., JAQUA, L., VARY, J. P., and MCCARTHY, R. J., 1993, Phys. Rev. C, 48, 1083.
46. DEAN, D. J., RESSELL, M. T., HJORTH-JENSEN, M., VARY, J. P., KOONIN, S. E., LANGANKE, K., and ZUKER, A. P., 1999, Phys. Rev. C, 59, 2474.
47. NIST Chemistry Webbook, http://webbook.nist.gov/.
48. SINNOKROT, M. O., and SHERRILL, C. D., 2001, J. chem. Phys., 115, 2439.
49. MARTIN, J. M. L., 1998, Chem. Phys. Lett., 292, 411.
50. MARTIN, J. M. L., 1998, Chem. Phys. Lett., 283, 283.
51. TEMELSO, B., VALEEV, E. F., and SHERRILL, C. D., J. Phys. Chem. A, in press.
52. IORDANOV, T., and HAMMES-SCHIFFER, S., 2003, J. chem. Phys., 118, 9489.