The importance of tetrahedrally coordinated molecules for the explanation of liquid water properties

ChemPhysChem

Volumn 8, Issue 6, 2007, Pages 938-943

  Ludwig, Ralf ^a  

^a UNIVERSITY OF ROSTOCK   (Germany)

Author keywords

Ab initio calculations; Hydrogen bonds; IR spectroscopy; Structure; Water

Indexed keywords

CALCULATIONS; HYDROGEN BONDS; INFRARED SPECTROSCOPY; MIXTURES; OXYGEN; STRUCTURE (COMPOSITION); WATER;

AB INITIO CALCULATIONS; CHARACTERISTIC TEMPERATURE; COORDINATED MOLECULES; FEMTOSECOND SPECTROSCOPY; FUNCTION OF PRESSURE; ISOTOPIC SUBSTITUTION; PAIR CORRELATION FUNCTIONS; QUANTUM STATISTICAL MODEL;

LIQUIDS;

EID: 34248230770     PISSN: 14394235     EISSN: 14397641     Source Type: Journal    
DOI: 10.1002/cphc.200700067     Document Type: Article

References (37)

1. F. Franks, A Comprehensive Treatise, Plenum, New York, 1972.
2. D. Eisenberg, W. Kauzmann, The Structure and Properties of Water, Oxford University Press, London, 1969.
3. Ph. Wernet, D. Nordlund, U. Bergmann, M. Cavalleri, M. Odelius, H. Ogasawara, L. A. Näslund, T. K. Hirsch, L. Ojamäe, P. Glatzel, L. G. M. Petterson, A. Nilsson, Science 2004, 304, 995.
4. C. J. Fecko, J. D. Eaves, J. J. Loparo, A. Tokmakoff, P. L. Geissler, Science 2003, 301, 1698.
5. K. Modig, B. G. Pfrommer, B. Halle, Phys. Rev. Lett. 2003, 90, 075 502.
6. J. D. Smith, C. D. Cappa, K. R. Wilson, B. M. Messer, R. C. Cohen, R. J. Saykally, Science 2004, 306, 851.
7. A. Nilsson, Ph. Wernet, D. Nordlund, U. Bergmann, M. Cavalleri, M. Odelius, H. Ogasawara, L.-Å. Näslund, T. K. Hirsch, L. Ojamäe, P. Glatzel, L. G. M. Pettersson, Science 2005, 308, 793a.
8. Response to comment on "energetics of hydrogen bond network rearrangements in liquid water": J. D. Smith, C. D. Cappa, B. M. Messer, R. C. Cohen, R. J. Saykally, Science 2005, 308, 793b.
9. F. Weinhold, J. Chem. Phys. 1998, 109, 367;
10. F. Weinhold, J. Chem. Phys. 1998, 109, 373.
11. R. Ludwig, F. Weinhold, J. Chem. Phys. 1999, 110, 508.
12. R. Ludwig, F. Weinhold, Phys. Chem. Chem. Phys. 2000, 2, 1613.
13. P. G. Debenedetti, H. E. Stanley, Phys. Today 2003, 56, 40.
14. P. G. Debenedetti, J. Phys. Condens. Matter 2003, 15, R1669-R1726.
15. O. Mishima, H. E. Stanley, Nature 1998, 396, 329.
16. R. L. Blumberg, H. E. Stanley, A. Geiger, P. Mausbach, J. Chem. Phys. 1984, 80, 5230.
17. A. Geiger, P. Mausbach, J. Schnitker, R. L. Blumberg, H. E. Stanley, J. Phys. 1984, 45, C7-13.
18. P. Mausbach, J. Schnitker, A. Geiger, J. Tech. Phys. 1987, 28, 67.
19. A. Saul, W. Wagner, J. Phys. Chem. Ref. Data 1989, 18, 1537.
20. S. J. Henderson, R. J. Speedy, J. Phys. Chem. 1987, 91, 3062.
21. Q. Zheng, D. J. Durben, G. H. Wolf, C. A. Angel, Science 1991, 254, 829.
22. R. J. Speedy, J. Phys. Chem. 1982, 86, 982.
23. H. E. Stanley, M. C. Barbosa, S. Mossa, P. A. Netz, F. Sciortino, F. W. Starr, M. Yamada, Phys. A 2002, 315, 281.
24. H. Maris, S. Balibar, Phys. Today 2000, 53, 29.
25. A. R. Imre, Period. Polytech. Chem. Eng. 2000, 44, 39.
26. F. Caupin, Phys. Rev. E 2005, 71, 051 605.
27. E. Herbert, F. Caupin, J. Phys. Condens. Matter 2005, 17, S3597.
28. J. M. Sorenson, G. Hua, R. M. Glaeser, T. Head-Gordon, J. Chem. Phys. 2000, 113, 9149.
29. A. K. Soper, F. Bruni, M. A. Ricci, J. Chem. Phys. 1997, 106 , 247.
30. G. E. Walrafen, Raman and Infrared Spectral Investigations of Water Structure in Water: A Comprehensive Treatise, Vol. 1 (Ed.: F. Franks), Plenum, New York, 1972, pp. 151-214.
31. N. A. Chumaevskii, M. N. Rodnikova, J. Mol. Liq. 2003, 106, 167.
32. R. Rey, K. B. Møller, J. T. Hynes, J. Phys. Chem. A 2002, 106, 11 993.
33. A. Millo, Y. Raichlin, A. Katzir, Appl. Spectrosc. 2005, 59, 460.
34. 17 has a total of 34 frequencies in the OH stretch region. However, some modes have negligible intensities, others are close in wavenumbers and are summarized into the given bands.
35. S. Woutersen, U. Emmerichs, H. J. Bakker, Science 1997, 278, 658.
36. A. P. Scott, L. Radom, J. Phys. Chem. 1996, 100, 16 502.
37. Gaussian 03, Revision C.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, J. A. Pople, Gaussian, Inc., Wallingford CT, 2004.