Reliable theoretical treatment of molecular clusters: Counterpoise- corrected potential energy surface and anharmonic vibrational frequencies of the water dimer

Physical Chemistry Chemical Physics

Volumn 1, Issue 13, 1999, Pages 3073-3078

  Hobza, Pavel ^a   Bludský, Ota ^a   Suhai, Sándor ^b  

^a J HEYROVSKÝ INSTITUTE OF PHYSICAL CHEMISTRY   (Czech Republic)

^b GERMAN CANCER RESEARCH CENTER DKFZ   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

DIMER; OXYGEN; WATER;

ARTICLE; CALCULATION; ENERGY TRANSFER; ENTHALPY; MATHEMATICAL ANALYSIS; MOLECULAR DYNAMICS; PRESSURE GRADIENT; STRUCTURE ANALYSIS; VIBRATION;

EID: 0033165944     PISSN: 14639076     EISSN: None     Source Type: Journal    
DOI: 10.1039/a902109d     Document Type: Article

References (31)

1. 1 (a) H. B. Jansen and P. Ross, Chem. Phys. Lett., 1969, 3, 140;
2. (b) S. B. Boys and F. Bernardi, Mol. Phys., 1970, 19, 553.
3. 2 (a) I. Mayer, Int. J. Quantum Chem., 1983, 23, 341 ;
4. (b) I. Mayer, in Modelling of Structure and Properties of Molecules, ed. Z. B. Maksic, Ellis Horwood, Chichester, UK, 1987, p. 145.
5. 3 B. Paizs and S. Suhai, submitted for publication.
6. 4 B. Paizs, P. Salvador, M. Duran and S. Suhai, J. Comput. Chem., submitted for publication.
7. 5 M. W. Feyereisen, D. Feller and D. A. Dixon, J. Phys. Chem., 1996, 100, 2993.
8. 6 S. S. Xantheas, J. Chem. Phys., 1996, 104, 8821.
9. 7 A. Halkier, H. Koch, P. Jorgensen, O. Christianses, I. M. Beck Nielsen and T. Helgaker, Theor. Chem. Acc., 1997, 97, 150.
10. 8 T. R. Dyke, K. M. Mack and J. S. Muenter, J. Chem. Phys., 1977, 66, 498.
11. 9 J. A. Otudola and T. R. Dyke, J. Chem. Phys., 1980, 72, 5062.
12. 10 L. A. Curtiss, D. J. Frurip and M. Blander, J. Chem. Phys., 1979, 71, 2703.
13. 11 C. Munoz-Caro and A. Nino, J. Phys. Chem. A, 1997, 101, 4128.
14. 12 G. K. Schenter, J. Chem. Phys., 1998, 108, 6222.
15. 13 S. Simon, M. Duran and J. J. Dannenberg, J. Chem. Phys., 1996, 105, 11024.
16. 14 M. J. Frisch, G. W. Trucks, H. B. Schlegel, P. M. W. Gill, B. G. Johnson, M. A. Robb, J. R. Cheeseman, T. Keith, G. A. Peterson, J. A. Montgomery, K. Raghavachari, M. A. Al-Laham, V. R. Zakrzewski, J. V. Ortiz, J. B. Foresman, C. Y. Peng, P. Y. Ayala, W. Chen, M. W. Wong, J. L. Andres, E. S. Repolge, R. Gomperts, R. L. Martin, D. J. Fox, J. S. Binkley, D. J. DeFrees, J. Baker, J. P. Stewart, M. Head-Gordon, C. Gonzales and J. A. Pople, GAUSSIAN 94, Gaussian, Pittsburgh, PA, 1995.
17. 15 I. Mayer and P. R. Surján, Chem. Phys. Lett., 1992, 191, 497.
18. 16 O. Bludsky, V. Špirko, R. Kobayashi and P. Jorgensen, Chem. Phys. Lett., 1994, 228, 568.
19. 17 R. Kobayashi, O. Bludský, H. Koch and P. Jorgensen, Chem. Phys. Lett., 1993, 215, 576.
20. 18 I. M. Mills, in Molecular spectroscopy: modern research, ed. K. Rao Narahari and C. W. Mathews, Academic Press, New York, 1972, p. 115.
21. 19 P. E. Maslen, N. C. Handy, R. D. Amos and D. Jayatilaka, J. Chem. Phys., 1992, 97, 4233.
22. 20 N. C. Handy, P. E. Maslen, R. D. Amos, J. S. Andrews, C. C. W. Murray and G. J. Laming, Chem. Phys. Lett., 1992, 197, 506.
23. 21 P. W. Atkins, Physical Chemistry, Oxford University Press, Oxford, 1994.
24. 22 G. Herzberg, Molecular Spectra and Molecular Structure III. Electronic Spectra and Electronic Structure of Polyatomic Molecules, Van Nostrand, Princeton, NJ, 1969.
25. 23 L. Fredin, B. Nelander and G. Ribbegard, J. Chem. Phys., 1977, 66, 4065.
26. 24 B. Nelander, J. Chem. Phys., 1978, 69, 3870.
27. 25 R. M. Bentwood, A. T. Barnes and W. J. Orville-Thomas, J. Mol. Spectrosc., 1980, 84, 391.
28. 26 R. H. Page, J. G. Frey, Y-R. Shen and Y. T. Lee, Chem. Phys. Lett., 1984, 106, 373.
29. 27 F. Huisken, M. Kaloudis and A. Kulche, J. Chem. Phys., 1996, 104, 17.
30. 28 G. A. Yeo and P. A. Ford, Struct. Chem., 1992, 3, 75.
31. 29 P. Hobza and Z. Havlas, Theor. Chem. Acc., 1998, 99, 372.