Analysis of the nuclear-electronic orbital method for model hydrogen transfer systems

Journal of Chemical Physics

Volumn 123, Issue 1, 2005, Pages

  Swalina, Chet ^a   Pak, Michael V ^a   Hammes Schiffer, Sharon ^a  

^a PENNSYLVANIA STATE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

DELOCALIZATION; ELECTRON-ELECTRON CORRELATION; HYDROGEN TRANSFER; WAVEFUNCTIONS;

CORRELATION METHODS; FUNCTIONS; HELIUM; HYDROGEN; MATHEMATICAL MODELS; MOLECULAR VIBRATIONS; OPTIMIZATION; QUANTUM THEORY; SPECTROSCOPIC ANALYSIS;

ELECTRON ENERGY LEVELS;

HELIUM; HYDROGEN; PROTON;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; ELECTRON; METHODOLOGY; PHYSICAL CHEMISTRY; STATISTICAL MODEL; THEORETICAL MODEL;

CHEMISTRY, PHYSICAL; ELECTRONS; HELIUM; HYDROGEN; MODELS, STATISTICAL; MODELS, THEORETICAL; MOLECULAR STRUCTURE; PROTONS;

EID: 34548069923     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1940634     Document Type: Article

References (23)

1. S. J. Benkovic and S. Hammes-Schiffer, Science 301, 1196 (2003).
2. J. C. Light, I. P. Hamilton, and J. V. Lill, J. Chem. Phys. 82, 1400 (1985).
3. C. C. Marston and G. G. Balint-Kurti, J. Chem. Phys. 91, 3571 (1989).
4. S. P. Webb, T. Iordanov, and S. Hammes-Schiffer, J. Chem. Phys. 117, 4106 (2002).
5. T. Iordanov and S. Hammes-Schiffer, J. Chem. Phys. 118, 9489 (2003).
6. M. V. Pak and S. Hammes-Schiffer, Phys. Rev. Lett. 92, 103002 (2004).
7. M. V. Pak, C. Swalina, S. P. Webb, and S. Hammes-Schiffer, Chem. Phys. 304, 227 (2004).
8. C. Swalina, M. V. Pak, and S. Hammes-Schiffer, Chem. Phys. Lett. 404, 394 (2005).
9. M. Tachikawa, K. Mori, H. Nakai, and K. Iguchi, Chem. Phys. Lett. 290, 437 (1998).
10. H. Nakai, Int. J. Quantum Chem. 86, 511 (2002).
11. H. Nakai and K. Sodeyama, J. Chem. Phys. 118, 1119 (2003).
12. T. Kreibich and E. K. U. Gross, Phys. Rev. Lett. 86, 2984 (2001).
13. Y. Shigeta, H. Nagao, K. Nishikawa, and K. Yamaguchi, J. Chem. Phys. 111, 6171 (1999).
14. Y. Shigeta, Y. Ozaki, K. Kodama, H. Nagao, H. Kawabe, and K. Nishikawa, Int. J. Quantum Chem. 69, 629 (1998).
15. Y. Shigeta, H. Takahashi, S. Yamanaka, M. Mitani, H. Nagao, and K. Yamaguchi, Int. J. Quantum Chem. 70, 659 (1998).
16. E. Deumens and Y. Ohrn, J. Phys. Chem. A 105, 2660 (2001).
17. A. D. Bochevarov, E. F. Valeev, and C. D. Sherrill, Mol. Phys. 102, 111 (2004).
18. M. W. Schmidt, K. K. Baldridge, J. A. Boatz, S. T. Elbert, M. S. Gordon, J. H. 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).
19. W. J. Hehre, R. Ditchfield, and J. A. Pople, J. Chem. Phys. 56, 2257 (1972).
20. S. P. Webb and S. Hammes-Schiffer, J. Chem. Phys. 113, 5214 (2000).
21. F. Jensen, Chem. Phys. Lett. 261, 633 (1996).
22. C. Swalina and S. Hammes-Schiffer, J. Phys. Chem. A (unpublished).
23. A. Reyes, M. V. Pak, and S. Hammes-Schiffer, J. Chem. Phys. (to be published).