Infrared spectrum of a molecular ice cube: The S4 and D(2d) water octamers in benzene-(water)8

Science

Volumn 276, Issue 5319, 1997, Pages 1678-1681

  Gruenloh, Christopher J ^a   Carney, Joel R ^a   Arrington, Caleb A ^a   Zwier, Timothy S ^a   Fredericks, Sharon Y ^b   Jordan, Kenneth D ^b  

^a PURDUE UNIVERSITY   (United States)

^b UNIVERSITY OF PITTSBURGH   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BENZENE; WATER;

ARTICLE; CHEMICAL STRUCTURE; CONFORMATION; HYDROGEN BOND; INFRARED SPECTROSCOPY; IONIZATION; MASS SPECTROMETRY; PRIORITY JOURNAL;

EID: 0030862038     PISSN: 00368075     EISSN: None     Source Type: Journal    
DOI: 10.1126/science.276.5319.1678     Document Type: Article

References (34)

1. C. J. Tsai and K. D. Jordan, J. Chem. Phys. 95, 3850 (1991).
2. C. Lee, H. Chen, G. Fitzgerald, ibid. 102, 1266 (1995); R. Knochenmuss and S. Leutwyler, ibid. 96, 5233 (1992); D. A. Estrin, L. Paglieri, G. Corongui, E. Clementi, J. Phys. Chem. 100, 8701 (1996).
3. C. Lee, H. Chen, G. Fitzgerald, ibid. 102, 1266 (1995); R. Knochenmuss and S. Leutwyler, ibid. 96, 5233 (1992); D. A. Estrin, L. Paglieri, G. Corongui, E. Clementi, J. Phys. Chem. 100, 8701 (1996).
4. C. Lee, H. Chen, G. Fitzgerald, ibid. 102, 1266 (1995); R. Knochenmuss and S. Leutwyler, ibid. 96, 5233 (1992); D. A. Estrin, L. Paglieri, G. Corongui, E. Clementi, J. Phys. Chem. 100, 8701 (1996).
5. K. S. Kim, M. Dupuis, G. C. Lie, E. Clementi, Chem. Phys. Lett. 131, 451 (1986); G. Brink and L. Glasser, J. Phys. Chem. 88, 3412 (1984).
6. K. S. Kim, M. Dupuis, G. C. Lie, E. Clementi, Chem. Phys. Lett. 131, 451 (1986); G. Brink and L. Glasser, J. Phys. Chem. 88, 3412 (1984).
7. C. J. Tsai and K. D. Jordan, J. Phys. Chem. 97, 5208 (1993).
8. D. J. Wales and I. Ohmine, J. Chem. Phys. 98, 7245 (1993).
9. B. Rowland et al., ibid. 102, 8328 (1995).
10. Q. Du, R. Superfine, E. Freysz, Y. R. Shen, Phys. Rev. Lett. 70, 2313 (1993).
11. G. C. Pimentel and A. L. McClellan, The Hydrogen Bond (Freeman, San Francisco, 1960).
12. F. Huisken, M. Kaloudis, A. Kulcke, J. Chem. Phys. 104, 17 (1996), and references therein.
13. R. N. Pribble and T. S. Zwier, Science 265, 75 (1994); Discuss. Faraday Soc. 97, 229 (1994).
14. R. N. Pribble and T. S. Zwier, Science 265, 75 (1994); Discuss. Faraday Soc. 97, 229 (1994).
15. R. N. Pribble, A. W. Garrett, K. Haber, T. S. Zwier, J. Chem. Phys. 103, 531 (1995).
16. S. Y. Fredericks, K. D. Jordan, T. S. Zwier, J. Phys. Chem. 100, 7810 (1996).
17. T. S. Zwier, Annu. Rev. Phys. Chem. 47, 205 (1996).
18. A. W. Garrett and T. S. Zwier, J. Chem. Phys. 96, 3402 (1992).
19. A. J. Gotch and T. S. Zwier, ibid., p. 3388.
20. A. E. W. Knight, C. S. Parmenter, M. W. Schuyler, J. Am. Chem. Soc. 97, 1993 (1975).
21. R. N. Pribble, C. Gruenloh, T. S. Zwier, Chem. Phys. Lett. 262, 627 (1996).
22. The Becke3LYP functional combines Becke's hybrid exchange functional [A. D. Becke, J. Chem. Phys. 98, 5648 (1993)] and the LYP correlation functional [C. Lee, W. Yang, R. G. Parr, Phys. Rev. B 37, 785 (1988)], with the weights of the various terms in the functional being the default values in Gaussian 94. The 6-31 +G[d,p] basis set combines the 6-31 +G basis set with the diffuse polarization functions from the aug-cc-pVDZ set [R. A. Kendall, T. H. Dunning Jr., R. J. Harrison, J. Chem. Phys. 96, 6796 (1992)].
23. The Becke3LYP functional combines Becke's hybrid exchange functional [A. D. Becke, J. Chem. Phys. 98, 5648 (1993)] and the LYP correlation functional [C. Lee, W. Yang, R. G. Parr, Phys. Rev. B 37, 785 (1988)], with the weights of the various terms in the functional being the default values in Gaussian 94. The 6-31 +G[d,p] basis set combines the 6-31 +G basis set with the diffuse polarization functions from the aug-cc-pVDZ set [R. A. Kendall, T. H. Dunning Jr., R. J. Harrison, J. Chem. Phys. 96, 6796 (1992)].
24. The Becke3LYP functional combines Becke's hybrid exchange functional [A. D. Becke, J. Chem. Phys. 98, 5648 (1993)] and the LYP correlation functional [C. Lee, W. Yang, R. G. Parr, Phys. Rev. B 37, 785 (1988)], with the weights of the various terms in the functional being the default values in Gaussian 94. The 6-31 +G[d,p] basis set combines the 6-31 +G basis set with the diffuse polarization functions from the aug-cc-pVDZ set [R. A. Kendall, T. H. Dunning Jr., R. J. Harrison, J. Chem. Phys. 96, 6796 (1992)].
25. T. Clark, J. Chandrasekhar, G. W. Spitznagel, P. v. R Schleyer, J. Comp. Chem. 4, 294 (1983); W. J. Hehre, R. Ditchfield, J. A. Pople, J. Chem. Phys. 56, 2257 (1972); M. J. Frisch, J. A. Pople, J. S. Binkley, ibid. 80, 3265 (1984).
26. T. Clark, J. Chandrasekhar, G. W. Spitznagel, P. v. R Schleyer, J. Comp. Chem. 4, 294 (1983); W. J. Hehre, R. Ditchfield, J. A. Pople, J. Chem. Phys. 56, 2257 (1972); M. J. Frisch, J. A. Pople, J. S. Binkley, ibid. 80, 3265 (1984).
27. T. Clark, J. Chandrasekhar, G. W. Spitznagel, P. v. R Schleyer, J. Comp. Chem. 4, 294 (1983); W. J. Hehre, R. Ditchfield, J. A. Pople, J. Chem. Phys. 56, 2257 (1972); M. J. Frisch, J. A. Pople, J. S. Binkley, ibid. 80, 3265 (1984).
28. K. Kim and K. D. Jordan, J. Phys. Chem. 98, 10089 (1994).
29. Previous work (12, 20, 22) has demonstrated that DFT calculations using the Becke3LYP functional faithfully reproduce the trends in the OH stretch spectra of water and benzene-water clusters. The major deficiency of such calculations is an exaggeration of the magnitude of the shifts of the single-donor OH stretch frequencies.
30. J. E. Del Bene, W. B. Person, K. Szczepaniak, J. Phys. Chem. 99, 10705 (1995); S. S. Xantheas, J. Chem. Phys. 102, 4595 (1995).
31. J. E. Del Bene, W. B. Person, K. Szczepaniak, J. Phys. Chem. 99, 10705 (1995); S. S. Xantheas, J. Chem. Phys. 102, 4595 (1995).
32. Gaussian 94 (Rev. G); M. J. Frisch et al., Gaussian Inc., Pittsburgh, PA (1995).
33. 4) is available on the World Wide Web at http://www.pitt.edu/∼jordan/science_article/ BW8/table
34. We gratefully acknowledge NSF for support of this research from grants CHE-9404716 and CHE-9422210. We thank C. Sosa of Silicon Graphics and Cray Research for assistance with some of the calculations.