Dynamical electron mechanism of double proton transfer in formic acid dimer

Bulletin of the Chemical Society of Japan

Volumn 85, Issue 2, 2012, Pages 217-227

  Okuyama, Michihiro ^a   Takatsuka, Kazuo ^a  

^a UNIVERSITY OF TOKYO   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

BORN-OPPENHEIMER APPROXIMATION; CHARGE SEPARATIONS; DOUBLE PROTON TRANSFER; EHRENFEST; ELECTRON CURRENTS; ELECTRON FLOW; ELECTRON MECHANISM; ELECTRON WAVE PACKET DYNAMICS; EXPERIMENTAL STUDIES; FORMIC ACID DIMERS; HYDROGEN ATOMS; MOLECULAR COMPLEXES; MOLECULAR SYSTEMS; NON-ADIABATIC; RING STRUCTURES;

APPROXIMATION THEORY; ELECTRONIC STRUCTURE; ELECTRONS; FORMIC ACID;

DIMERS;

EID: 84857735504     PISSN: 00092673     EISSN: 13480634     Source Type: Journal    
DOI: 10.1246/bcsj.20110237     Document Type: Article

References (46)

1. I.Belevich, M. I. Verkhovsky, M. Wikström, Nature 2006, 440, 829.
2. R. R. Sadeghi, H.-P. Cheng, J. Chem. Phys. 1999, 111, 2086.
3. C.Dellago, M. M. Naor, G. Hummer, Phys. Rev. Lett. 2003, 90, 105902.
4. A. E. Bragg, J. R. R. Verlet, A. Kammrath, O. Cheshnovsky, D. M. Neumark, Science 2004, 306, 669.
5. C. Marcelo, G. de Godoy, S. Cukierman, Biophys. J. 2001, 81, 1430.
6. H. Ushiyama, K. Takatsuka, Angew. Chem., Int. Ed. 2007, 46, 587.
7. H.-D. Meyer, W. H. Miller, J. Chem. Phys. 1979, 70, 3214.
8. M. Amano, K. Takatsuka, J. Chem. Phys. 2005, 122, 084113.
9. K. Takatsuka, T. Yonehara, Phys. Chem. Chem. Phys. 2011, 13, 4987.
10. K. Ando, J. T. Hynes, J. Phys. Chem. A 1999, 103, 10398.
11. K. Nagashima, K. Takatsuka, J. Phys. Chem. A 2009, 113, 15240.
12. S. Hayashi, J. Umemura, S. Kato, K. Morokuma, J. Phys. Chem. 1984, 88, 1330.
13. Y.-T. Chang, Y. Yamaguchi, W. H. Miller, H. F. Schaefer, III, J. Am. Chem. Soc. 1987, 109, 7245.
14. P. Svensson, N.-Å. Bergman, P. Ahlberg, J. Chem. Soc., Chem. Commun. 1990, 862.
15. Ö. Birer, M. Havenith, Annu. Rev. Phys. Chem. 2009, 60, 263.
16. N. Shida, P. F. Barbara, J. Almöf, J. Chem. Phys. 1991, 94, 3633.
17. H. Ushiyama, K. Takatsuka, J. Chem. Phys. 2001, 115, 5903.
18. A. Accardi, I. Barth, O. Kühn, J. Manz, J. Phys. Chem. A 2010, 114, 11252.
19. M. Okuyama, K. Takatsuka, Chem. Phys. Lett. 2009, 476, 109.
20. T. Yonehara, K. Takatsuka, J. Chem. Phys. 2008, 129, 134109.
21. K. Takatsuka, J. Phys. Chem. A 2007, 111, 10196.
22. T. Yonehara, S. Takahashi, K. Takatsuka, J. Chem. Phys. 2009, 130, 214113.
23. K. Takatsuka, T. Yonehara, Adv. Chem. Phys. 2010, 144, 93.
24. T. Yonehara, K. Takatsuka, J. Chem. Phys. 2010, 132, 244102.
25. T. Yonehara, K. Hanasaki, K. Takatsuka, Chem. Rev. 2012, 112, 499.
26. J. C. Tully, R. K. Preston, J. Chem. Phys. 1971, 55, 562.
27. J. C. Tully, J. Chem. Phys. 1990, 93, 1061.
28. 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, J. A. Montgomery, Jr., J. Comput. Chem. 1993, 14, 1347.
29. J. J. Paldus, Chem. Phys. 1974, 61, 5321.
30. J. Paldus, Int. J. Quantum Chem. 1975, 9, 165.
31. J. Paldus, Phys. Rev. A 1976, 14, 1620.
32. I. Shavitt, Int. J. Quantum Chem. 1977, 12, 131.
33. I. Shavitt, Int. J. Quantum Chem. 1978, 14, 5.
34. S. Yamabe, K. Kitaura, K. Nishimoto, Theoret. Chim. Acta 1978, 47, 111.
35. Y. Yamaguchi, J. D. Goddard, Y. Osamura, H. F. Schaefer, III, A New Dimension to Quantum Chemistry: Analytic Derivative Methods in Ab initio Molecular Electronic Structure Theory, Oxford University Press, New York, Oxford, 1994.
36. E. R. Davidson, Reduced Density Matrices in Quantum Chemistry, Academic Press, New York, San Francisco, London, 1976.
37. T. Yonehara, K. Takatsuka, Chem. Phys. 2009, 366, 115.
38. I. Barth, J. Manz, Y. Shigeta, K. Yagi, J. Am. Chem. Soc. 2006, 128, 7043.
39. I. Barth, H.-C. Hege, H. Ikeda, A. Kenfack, M. Koppitz, J. Manz, F. Marquardt, G. K. Paramonov, Chem. Phys. Lett. 2009, 481, 118.
40. A. Kenfack, F. Marquardt, G. K. Paramonov, I. Barth, C. Lasser, B. Paulus, Phys. Rev. A 2010, 81, 052502.
41. H.-C. Hege, J. Manz, F. Marquardt, B. Paulus, A. Schild, Chem. Phys. 2010, 376, 46.
42. A. Kenfack, I. Barth, F. Marquardt, B. Paulus, Phys. Rev. A 2010, 82, 062502.
43. L. I. Schiff, Quantum Mechanics, McGraw-Hill, New York, 1968.
44. K. Takatsuka, T. Fueno, K. Yamaguchi, Theoret. Chim. Acta 1978, 48, 175.
45. V. N. Staroverov, E. R. Davidson, Chem. Phys. Lett. 2000, 330, 161.
46. M. Head-Gordon, Chem. Phys. Lett. 2003, 372, 508.