Electron-electron and electron-nucleus correlation effects on exponent values of Gaussian-type functions for quantum protons and deuterons

Journal of Chemical Physics

Volumn 125, Issue 14, 2006, Pages

  Ishimoto, Takayoshi ^a,b   Tachikawa, Masanori ^c   Nagashima, Umpei ^a,b  

^a NATIONAL INSTITUTE OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY AIST   (Japan)

^b JAPAN SCIENCE AND TECHNOLOGY AGENCY   (Japan)

^c YOKOHAMA CITY UNIVERSITY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

DEUTERONS; ELECTRONIC WAVE FUNCTIONS; MULTICOMPONENT MOLECULAR ORBITAL METHODS; QUANTUM PROTONS; SUPERPOSITION ERRORS;

CORRELATION METHODS; ELECTRONS; FUNCTION EVALUATION; HYDROGEN BONDS; MOLECULAR DYNAMICS; PROTONS; REACTION KINETICS;

QUANTUM THEORY;

EID: 33750032017     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2352753     Document Type: Article

References (46)

1. Atom Tunneling Phenomena in Physics, Chemistry, and Biology, edited by, T. Miyazaki, (Springer-Verlag, Berlin, 2003).
2. N. D. Sokolov, M. V. Vener, and V. A. Savel'ev, J. Mol. Struct. 222, 365 (1990).
3. L. Melander and W. H. Saunders, Reaction Rate of Isotopic Molecules (Wiley, New York, 1980).
4. A. R. Ubbelohde and K. J. Gallagher, Acta Crystallogr. 8, 71 (1955).
5. N. Dalal, A. Klymachyov, and A. Bussmann-Holder, Phys. Rev. Lett. 81, 5924 (1998).
6. M. Tachikawa, Chem. Phys. Lett. 360, 494 (2002).
7. M. Tachikawa, K. Mori, K. Suzuki, and K. Iguchi, Int. J. Quantum Chem. 70, 491 (1998).
8. M. Tachikawa, K. Mori, H. Nakai, and K. Iguchi, Chem. Phys. Lett. 290, 437 (1998).
9. H. Nakai and K. Sodeyama, J. Chem. Phys. 118, 1119 (2003).
10. H. Nakai, Int. J. Quantum Chem. 86, 511 (2002).
11. H. Nakai, K. Sodeyama, and M. Hoshino, Chem. Phys. Lett. 345, 118 (2001).
12. Y. Shigeta, H. Nagao, K. Nishikawa, and K. Yamaguchi, J. Chem. Phys. 111, 6171 (1999).
13. Y. Shigeta, Y. Ozaki, K. Kodama, H. Nagao, H. Kawade, and K. Nishikawa, Int. J. Quantum Chem. 69, 629 (1998).
14. Y. Shigeta, H. Takahashi, S. Yamanaka, M. Mitani, H. Nagao, and K. Yamaguchi, Int. J. Quantum Chem. 70, 659 (1998).
15. S. P. Webb, T. Iordanov, and S. Hammes-Schiffer, J. Chem. Phys. 117, 4106 (2002).
16. T. Iordanov and S. Hammes-Schiffer, J. Chem. Phys. 118, 9489 (2003).
17. C. Swalina, M. V. Pak, and S. Hammes-Schiffer, Chem. Phys. Lett. 404, 394 (2005).
18. E. Deumens, A. Diz, H. Taylor, and Y. Ohm, J. Chem. Phys. 96, 8620 (1992).
19. T. Udagawa, T. Ishimoto, H. Tokiwa, M. Tachikawa, and U. Nagashima, J. Phys. Chem. A 110, 7279 (2006).
20. T. Ishimoto, M. Tachikawa, M. Yamauchi, H. Kitagawa, H. Tokiwa, and U. Nagashima, Chem. Phys. Lett. 372, 503 (2003).
21. T. Ishimoto, M. Tachikawa, M. Yamauchi, H. Kitagawa, H. Tokiwa, and U. Nagashima, J. Phys. Soc. Jpn. 73, 1775 (2004).
22. T. Ishimoto, M. Tachikawa, H. Tokiwa, and U. Nagashima, J. Phys. Soc. Jpn. 74, 3112 (2005).
23. T. Ishimoto, M. Tachikawa, H. Tokiwa, and U. Nagashima, Chem. Phys. 314, 231 (2005).
24. T. Ishimoto, M. Tachikawa, and U. Nagashima, Int. J. Quantum Chem. 106, 1465 (2006).
25. T. Ishimoto, M. Tachikawa, and U. Nagashima, J. Chem. Phys. 124, 014112 (2006).
26. B. A. Krantz, A. K. Srivastava, S. Nauli, D. Baker, R. T. Sauer, and T. R. Sosnick, Nature (London) 9, 458 (2002).
27. Z. Shi, C. A. Olson, N. R. Kallenbach, and T. R. Sosnick, J. Am. Chem. Soc. 124, 13994 (2002).
28. M. Turowski, N. Yamakawa, J. Meller, K. Kimata, T. Ikegami, K. Hosoya, N. Tanaka, and E. R. Thorntom, J. Am. Chem. Soc. 125, 13836 (2003).
29. V. Shafirovich, A. Dourandin, and N. E. Geacintov, J. Phys. Chem. B 105, 8431 (2001).
30. I. Vakonakis and A. C. LiWang, J. Am. Chem. Soc. 126, 5688 (2004).
31. J. Wölk and R. Strey, J. Phys. Chem. B 105, 11683 (2001).
32. M. Mayer and T. L. James, J. Am. Chem. Soc. 124, 13376 (2002).
33. B. W. Chellgren and T. P. Creamer, J. Am. Chem. Soc. 126, 14734 (2004).
34. C. Møller and M. S. Plesset, Phys. Rev. 46, 618 (1934).
35. J. S. Binkley, J. A. Pople, and W. J. Hehre, J. Am. Chem. Soc. 102, 939 (1980).
36. R. Ditchfield, W. T. Hehre, and J. A. Pople, J. Chem. Phys. 54, 724 (1971).
37. W. J. Hehre, R. Ditchfield, and J. A. Pople, J. Chem. Phys. 56, 2257 (1972).
38. P. C. Hariharan and J. A. Pople, Theor. Chim. Acta 28, 213 (1973).
39. M. M. Francl, W. J. Pietro, W. J. Hehre, J. S. Binkley, M. S. Gordon, D. J. DeFrees, and J. A. Pople, J. Chem. Phys. 77, 3654 (1982).
40. T. Clark, J. Chandrasekhar, and P. V. R. Schleyer, J. Comput. Chem. 4, 294 (1983).
41. S. F. Boys and F. Bernardi, Mol. Phys. 19, 553 (1970).
42. J. Korchowiec and T. Uchimaru, J. Chem. Phys. 112, 1623 (2000).
43. J. J. Novoa, M. Planas, and M. C. Rovira, Chem. Phys. Lett. 251, 33 (1996).
44. J. J. Novoa and C. Sosa, J. Phys. Chem. 99, 15837 (1995).
45. Z. Latajka and S. Scheiner, J. Phys. Chem. 94, 217 (1990).
46. S. R. Ungemach and H. S. Schaefer III, J. Am. Chem. Soc. 96, 7898 (1974).