The chemical shift of deprotonated water dimer: Ab initio path integral simulation

Journal of Chemical Physics

Volumn 132, Issue 11, 2010, Pages

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

^a JAPAN ATOMIC ENERGY AGENCY   (Japan)

^b YOKOHAMA CITY UNIVERSITY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO PATH INTEGRAL SIMULATION; ISOTROPIC SHIELDING; LOW BARRIER HYDROGEN BONDS; LOW TEMPERATURES; NMR CHEMICAL SHIFTS; ORDER OF MAGNITUDE; QUANTUM DISTRIBUTION; WATER DIMERS;

CHEMICAL SHIFT; HYDROGEN BONDS; PROTONS; QUANTUM THEORY;

HYDROGEN;

PROTON; WATER;

ARTICLE; CHEMISTRY; COMPUTER SIMULATION; DIMERIZATION; HYDROGEN BOND; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; QUANTUM THEORY; STANDARD; TEMPERATURE;

COMPUTER SIMULATION; DIMERIZATION; HYDROGEN BONDING; MAGNETIC RESONANCE SPECTROSCOPY; PROTONS; QUANTUM THEORY; REFERENCE STANDARDS; TEMPERATURE; WATER;

EID: 77949686278     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3354948     Document Type: Article

References (36)

1. E. A. Price, W. H. Robertson, E. G. Diken, G. H. Weddle, and M. A. Johnson, Chem. Phys. Lett. 0009-2614 366, 412 (2002). 10.1016/S0009-2614(02) 01585-3
2. E. G. Diken, J. M. Headrick, J. R. Roscioli, J. C. Bopp, M. A. Johnson, and A. B. McCoy, J. Phys. Chem. A 1089-5639 109, 1487 (2005). 10.1021/jp044155v
3. X. Huang, B. J. Braams, S. Carter, and J. M. Bowman, J. Am. Chem. Soc. 0002-7863 126, 5042 (2004). 10.1021/ja049801i (Pubitemid 38509441)
4. M. E. Tuckerman, D. Marx, M. L. Klein, and M. Parrinello, Science 0036-8075 275, 817 (1997). 10.1126/science.275.5301.817 (Pubitemid 27074879)
5. M. Tachikawa and M. Shiga, J. Am. Chem. Soc. 0002-7863 127, 11908 (2005). 10.1021/ja053135j (Pubitemid 41233695)
6. A. B. McCoy, X. Huang, S. Carter, and J. M. Bowman, J. Chem. Phys. 0021-9606 123, 064317 (2005). 10.1063/1.2001654
7. H. -G. Yu, J. Chem. Phys. 0021-9606 125, 204306 (2006). 10.1063/1.2364892
8. K. Suzuki, M. Shiga, and M. Tachikawa, J. Chem. Phys. 0021-9606 129, 144310 (2008). 10.1063/1.2987445
9. Y. Yang and O. Kühn, Z. Phys. Chem. 0942-9352 222, 1375 (2008). 10.1524/zpch.2008.5396
10. Y. Kita, T. Udagawa, and M. Tachikawa, Chem. Lett. 0366-7022 38, 1156 (2009). 10.1246/cl.2009.1156
11. C. J. Jameson, Chem. Rev. 0009-2665 91, 1375 (1991). 10.1021/cr00007a005
12. C. J. Jameson, Annu. Rev. Phys. Chem. 0066-426X 47, 135 (1996). 10.1146/annurev.physchem.47.1.135
13. M. Shiga, M. Tachikawa, and S. Miura, Chem. Phys. Lett. 0009-2614 332, 396 (2000). 10.1016/S0009-2614(00)01269-0
14. M. Shiga, M. Tachikawa, and S. Miura, J. Chem. Phys. 0021-9606 115, 9149 (2001). 10.1063/1.1407289
15. M. C. Böhm, J. Schulte, and R. Ramírez, Chem. Phys. Lett. 0009-2614 332, 117 (2000). 10.1016/S0009-2614(00)01232-X
16. J. Schulte, R. Ramírez, and M. C. Böhm, Mol. Phys. 0026-8976 99, 1155 (2001). 10.1080/00268970110043048 (Pubitemid 35227762)
17. M. C. Böhm, J. Schulte, and R. Ramírez, Int. J. Quantum Chem. 0020-7608 86, 280 (2001). 10.1002/qua.8108
18. J. Schulte, R. Ramírez, and M. C. Böhm, Chem. Phys. Lett. 0009-2614 432, 579 (2006). 10.1016/j.cplett.2006.10.083
19. M. C. Böhm, R. Ramírez, and J. Schulte, Chem. Phys. Lett. 0009-2614 342, 1 (2007).
20. D. Marx and M. Parrinello, Z. Phys. B: Condens. Matter 0722-3277 95, 143 (1994). 10.1007/BF01312185
21. D. Marx and M. Parrinello, J. Chem. Phys. 0021-9606 104, 4077 (1996). 10.1063/1.471221
22. R. P. Feynman and A. R. Hibbs, Quantum Mechanics and Path Integrals (McGraw-Hill, New York, 1965).
23. R. P. Feynman, Statistical Mechanics (Benjamin, New York, 1972).
24. D. Chandler and P. G. Wolynes, J. Chem. Phys. 0021-9606 74, 4078 (1981). 10.1063/1.441588
25. D. Sundholm, J. Gauss, and A. Schäfer, J. Chem. Phys. 0021-9606 105, 11051 (1996). 10.1063/1.472905
26. D. Sundholm and J. Gauss, Mol. Phys. 0026-8976 92, 1997 (1996).
27. J. Vaara, J. Lounila, K. Ruud, and T. Helgaker, J. Chem. Phys. 0021-9606 109, 8388 (1998). 10.1063/1.477501 (Pubitemid 128672198)
28. P. -O. Åstrand, K. Ruud, and D. Sundholm, Theor. Chem. Acc. 1432-881X 103, 365 (2000). 10.1007/s002149900078
29. R. Ahlrichs, M. Bär, M. Häser, H. Horn, and C. Kölmel, Chem. Phys. Lett. 0009-2614 162, 165 (1989). 10.1016/0009-2614(89)85118-8
30. M. Kollwitz and J. Gauss, Chem. Phys. Lett. 0009-2614 260, 639 (1996). 10.1016/0009-2614(96)00897-4
31. A. Schäfer, H. Horn, and R. Ahlrichs, J. Chem. Phys. 0021-9606 97, 2571 (1992). 10.1063/1.463096
32. F. Weigend, M. Häser, H. Patzelt, and R. Ahlrichs, Chem. Phys. Lett. 0009-2614 294, 143 (1998). 10.1016/S0009-2614(98)00862-8
33. T. H. Dunning, Jr., J. Chem. Phys. 0021-9606 90, 1007 (1989). 10.1063/1.456153
34. R. A. Kendall, T. H. Dunning, Jr., and R. J. Harrison, J. Chem. Phys. 0021-9606 96, 6796 (1992). 10.1063/1.462569
35. D. Frenkel and B. Smit, Understanding Molecular Simulation, 2nd ed. (Academic, New York, 2002).
36. D. Eisenberg and W. Kauzmann, The Structure and Properties of Water (Clarendon, Oxford, 1969).