Temperature dependence on the structure of Zundel cation and its isotopomers

Journal of Chemical Physics

Volumn 138, Issue 18, 2013, Pages

  Suzuki, Kimichi ^a   Tachikawa, Masanori ^a   Shiga, Motoyuki ^a,b  

^a YOKOHAMA CITY UNIVERSITY   (Japan)

^b JAPAN ATOMIC ENERGY AGENCY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

HYDROGEN-BONDED STRUCTURES; ISOTOPOMERS; NUCLEAR QUANTUM EFFECTS; PATH-INTEGRAL MOLECULAR DYNAMICS; STRUCTURAL FLUCTUATIONS; TEMPERATURE DEPENDENCE; TEMPERATURE INCREASE; ZERO-POINT;

HYDROGEN BONDS; ISOTOPES; MOLECULAR DYNAMICS; OXYGEN; POSITIVE IONS; QUANTUM ELECTRONICS;

TEMPERATURE DISTRIBUTION;

EID: 84877968452     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4803655     Document Type: Article

References (44)

1. J. M. Headrick, J. C. Bopp, and M. A. Johnson, J. Chem. Phys. 121, 11523 (2004). 10.1063/1.1834566
2. E. G. Diken, J. M. Headrick, J. R. Roscioli, J. C. Bopp, M. A. Johnson, and A. B. McCoy, J. Phys. Chem. A 109, 1487 (2005). 10.1021/jp044155v
3. N. I. Hammer, E. G. Diken, J. R. Roscioli, M. A. Johnson, E. M. Myshakin, K. D. Jordan, A. B. McCoy, X. Huang, J. M. Bowman, and S. Carter, J. Chem. Phys. 122, 244301 (2005). 10.1063/1.1927522
4. L. R. McCunn, J. R. Roscioli, M. A. Johnson, and A. B. McCoy, J. Phys. Chem. B 112, 321 (2008). 10.1021/jp075289m
5. M. E. Tuckerman, D. Marx, M. L. Klein, and M. Parrinello, Science 275, 817 (1997). 10.1126/science.275.5301.817
6. D. Marx, M. E. Tuckerman, J. Hutter, and M. Parrinello, Nature (London) 397, 601 (1999). 10.1038/17579
7. D. J. Wales, J. Chem. Phys. 110, 10403 (1999). 10.1063/1.478972
8. M. E. Tuckerman, D. Marx, M. L. Klein, and M. Parrinello, Nature (London) 417, 925 (2002). 10.1038/nature00797
9. M. Meot-Ner, Chem. Rev. 105, 213 (2005). 10.1021/cr9411785
10. M. Tachikawa and M. Shiga, J. Am. Chem. Soc. 127, 11908 (2005). 10.1021/ja053135j
11. X. Huang, B. J. Braams, and J. M. Bowman, J. Chem. Phys. 122, 044308 (2005). 10.1063/1.1834500
12. A. B. McCoy, X. Huang, S. Carter, M. Y. Landeweer, and J. M. Bowman, J. Chem. Phys. 122, 061101 (2005). 10.1063/1.1857472
13. D. Marx, ChemPhysChem 7, 1848 (2006). 10.1002/cphc.200600128
14. O. Vendrell, F. Gatti, D. Lauvergnat, and H.-D. Meyer, J. Chem. Phys. 127, 184302 (2007). 10.1063/1.2787588
15. O. Vendrell, F. Gatti, and H.-D. Meyer, J. Chem. Phys. 127, 184303 (2007). 10.1063/1.2787596
16. O. Vendrell, F. Gatti, and H.-D. Meyer, Angew. Chem., Int. Ed. 46, 6918 (2007). 10.1002/anie.200702201
17. Y. Yang and O. Kühn, Z. Phys. Chem. 222, 1375 (2008). 10.1524/zpch.2008.5396
18. K. Suzuki, M. Shiga, and M. Tachikawa, J. Chem. Phys. 129, 144310 (2008). 10.1063/1.2987445
19. O. Vendrell, M. Brill, F. Gatti, D. Lauvergnat, and H.-D. Meyer, J. Chem. Phys. 130, 234305 (2009). 10.1063/1.3152488
20. O. Vendrell, F. Gatti, and H.-D. Meyer, J. Chem. Phys. 131, 034308 (2009). 10.1063/1.3183166
21. M. Kaledin, A. L. Kaledin, J. M. Bowman, J. Ding, and J. M. Bowman, J. Phys. Chem. A 113, 7671 (2009). 10.1021/jp900737r
22. D. Marx, A. Chandra, and M. E. Tuckerman, Chem. Rev. 110, 2174 (2010). 10.1021/cr900233f
23. M. Shiga, K. Suzuki, and M. Tachikawa, J. Chem. Phys. 132, 114104 (2010). 10.1063/1.3354948
24. X.-Z. Li, B. Walker, and A. Michaelides, Proc. Natl. Acad. Sci. U.S.A. 108, 6369 (2011). 10.1073/pnas.1016653108
25. T. L. Guasco, M. A. Johnson, and A. B. McCoy, J. Phys. Chem. A 115, 5847 (2011). 10.1021/jp109999b
26. T. Ishimoto and M. Koyama, Chem. Phys. 392, 166 (2012). 10.1016/j.chemphys.2011.11.007
27. A. R. Ubbelohde and K. J. Gallagher, J. Acta Crystalloger. 8, 71 (1955). 10.1107/S0365110X55000340
28. M. Shiga, M. Tachikawa, and S. Miura, Chem. Phys. Lett 332, 396 (2000). 10.1016/S0009-2614(00)01269-0
29. M. Shiga, M. Tachikawa, and S. Miura, J. Chem. Phys. 115, 9149 (2001). 10.1063/1.1407289
30. A. Reyes, M. V. Pak, and S. Hammes-Schiffer, J. Chem. Phys. 123, 064104 (2005). 10.1063/1.1990116
31. T. Ishimoto, M. Tachikawa, and U. Nagashima, J. Chem. Phys. 124, 014112 (2006). 10.1063/1.2151897
32. T. Udagawa and M. Tachikawa, J. Chem. Phys. 125, 244105 (2006). 10.1063/1.2403857
33. A. Hayashi, M. Shiga, and M. Tachikawa, J. Chem. Phys. 125, 204310 (2006). 10.1063/1.2388257
34. H. Ishibashi, A. Hayashi, M. Shiga, and M. Tachikawa, ChemPhysChem 9, 383 (2008). 10.1002/cphc.200700570
35. K. Suzuki, M. Tachikawa, and M. Shiga, J. Chem. Phys. 132, 144108 (2010). 10.1063/1.3367724
36. Y. Yang and O. Kühn, Chem. Phys. Lett. 505, 1 (2011). 10.1016/j.cplett.2011.01.076
37. M. Shiga and H. Fujisaki, J. Chem. Phys. 136, 184103 (2012). 10.1063/1.4709723
38. T. Yoshikawa, S. Sugawara, T. Takayanagi, M. Shiga, and M. Tachikawa, Chem. Phys. 394, 46 (2012). 10.1016/j.chemphys.2011.12.007
39. K. Suzuki, H. Ishibashi, K. Yagi, M. Shiga, and M. Tachikawa, Prog. Theor. Chem. Phys. 26, 207 (2012). 10.1007/978-94-007-5297-9-10
40. M. Shiga and M. Tachikawa, Chem. Phys. Lett. 374, 229 (2003). 10.1016/S0009-2614(03)00707-3
41. M. Tachikawa and M. Shiga, J. Chem. Phys. 121, 5985 (2004). 10.1063/1.1785779
42. G. J. Martyna, M. E. Tuckerman, and M. L. Klein, J. Chem. Phys. 97, 2635 (1992). 10.1063/1.463940
43. G. J. Martyna, M. E. Tuckerman, D. J. Tobias, and M. L. Klein, Mol. Phys. 87, 1117 (1996). 10.1080/00268979600100761
44. A. Witt, S. D. Ivanov, M. Shiga, H. Forbert, and D. Marx, J. Chem. Phys. 130, 194510 (2009). 10.1063/1.3125009