Isotope effect in dihydrogen-bonded systems: Application of the analytical energy gradient method in the nuclear orbital plus molecular orbital theory

Molecular Physics

Volumn 105, Issue 19-22, 2007, Pages 2649-2657

  Nakai, Hiromi ^a   Ikabata, Yasuhiro ^a   Tsukamoto, Yasuhiro ^a   Imamura, Yutaka ^a   Miyamoto, Kaito ^a,b   Hoshino, Minoru ^a,c  

^a WASEDA UNIVERSITY   (Japan)

^b Rd Management Section   (Japan)

^c NISSAN CHEMICAL INDUSTRIES LTD   (Japan)

Author keywords

Analytical energy gradient; Dihydrogen bonded system; Isotope effect; Nuclear orbital plus molecular orbital theory; Vibrational averaging shift

Indexed keywords

BORN APPROXIMATION; HYDROGEN BONDS; ISOTOPES; WAVE FUNCTIONS;

ANALYTICAL ENERGY GRADIENT METHODS; BORN-OPPENHEIMER APPROXIMATION; NUCLEAR ORBITALS; VIBRATIONAL AVERAGING SHIFTS;

MOLECULAR ORBITALS;

EID: 38849166113     PISSN: 00268976     EISSN: 13623028     Source Type: Journal    
DOI: 10.1080/00268970701618416     Document Type: Article

References (30)

1. R. Custelcean and J. E. Jackson, Chem. Rev. 101, 1963 (2001).
2. L. M. Epstein and E. S. Shubina, Coord. Chem. Rev. 231, 165 (2002).
3. S. J. Grabpwski, W. A. Sokalski, and J. Leszezynski, J. Phys. Chem. A 109, 4331 (2005).
4. H. Cybulski, M. Pecul, J. Sadlej, and T. Helgaker, J. Chem. Phys. 119, 5094 (2003).
5. S. J. Grabowski and W. A. Sokalski, J. Phys. Org. Chem. 18, 779 (2005).
6. A. Hayashi, M. Shiga, and M. Tachikawa, J. Chem. Phys. 125, 204310 (2006).
7. M. Tachikawa, K. Mori, H. Nakai, and K. Iguchi, Chem. Phys. Lett. 290, 437 (1998).
8. H. Nakai, Int. J. Quant. Chem. 86, 511 (2002).
9. H. Nakai, K. Sodeyama, and M. Hoshino, Chem. Phys. Lett. 345, 118 (2001).
10. H. Nakai and K. Sodeyama, J. Chem. Phys. 118, 1119 (2003).
11. K. Sodeyama, K. Miyamoto, and H. Nakai, Chem. Phys. Lett. 421, 72 (2006).
12. H. Nakai, M. Hoshino, K. Miyamoto, and S. Hyodo, J. Chem. Phys. 122, 164101 (2005).
13. H. Nakai, M. Hoshino, K. Miyamoto, and S. Hyodo, J. Chem. Phys. 123, 237102 (2005).
14. M. Hoshino and H. Nakai, J. Chem. Phys. 124, 194110 (2006).
15. K. Miyamoto, M. Hoshino, and H. Nakai, J. Chem. Theory Comput. 2, 1544 (2006).
16. M. Hoshino, Y. Tsukamoto, and H. Nakai, Int. J. Quant. Chem. 107, 2575 (2007).
17. K. Sodeyama, H. Nishizawa, M. Hoshino, M. Kobayashi, and H. Nakai, Chem. Phys. Lett. 433, 409 (2007).
18. H. Nakai, Int. J. Quant. Chem. 107, 2849 (2007).
19. Y. Imamura, H. Kiryu, and H. Nakai, J. Comput. Chem., in press.
20. S. P. Webb, T. Iordanov, and S. Hammes-Schiffer, J. Chem. Phys. 117, 4106 (2002).
21. R. Krishnan, J. S. Binkley, R. Seeger, and J. A. Pople, J. Chem. Phys. 72, 650 (1980).
22. T. Clark, J. Chandrasekhar, and P. V. R. Schleyer, J. Comput. Chem. 4, 294 (1983).
23. R. D. Bardo and K. Ruedenberg, J. Chem. Phys. 60, 918 (1974).
24. M. W. Schmidt, K. K. Baldridge, J. A. Boatz, S. T. Elbert, M. S. Gordon, J. J. Jensen, S. Koseki, N. Matsunaga, K. A. Nguyen, S. Su, T. L. Windus, M. Dupuis, and J. A. Montgomery, J. Comput. Chem. 14, 1347 (1993).
25. C. G. Broyden, Math. Comput. 21, 368 (1967).
26. R. Fletcher, Comput. J. 13, 317 (1970).
27. D. Goldfarb, Math. Comput. 24, 23 (1970).
28. D. F. Shanno, Math. Comput. 24, 647 (1970).
29. K. Miyamoto, M. Hoshino, and H. Nakai, unpublished data.
30. K. J. Gallagher, Hydrogen Bonding (Pergamon Press, Oxford, 1959), p. 45.