The water-oxygen dimer: First-principles calculation of an extrapolated potential energy surface and second virial coefficients

Journal of Chemical Physics

Volumn 127, Issue 7, 2007, Pages

  Wheatley, Richard J ^a   Harvey, Allan H ^b  

^a UNIVERSITY OF NOTTINGHAM   (United Kingdom)

^b NATIONAL INSTITUTE OF STANDARDS AND TECHNOLOGY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ASYMPTOTIC ANALYSIS; EXTRAPOLATION; POTENTIAL ENERGY; SURFACES;

ENERGY COEFFICIENTS; INTERMOLECULAR GEOMETRY;

DIMERS;

OXYGEN; WATER;

ANISOTROPY; ARTICLE; CHEMISTRY; DIMERIZATION; QUANTUM THEORY; ROTATION; THERMODYNAMICS;

ANISOTROPY; DIMERIZATION; OXYGEN; QUANTUM THEORY; ROTATION; THERMODYNAMICS; WATER;

EID: 34548093801     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2756524     Document Type: Article

References (34)

1. R. H. Tipping, A. Brown, Q. Ma, and C. Boulet, J. Mol. Spectrosc. 209, 88 (2001).
2. M. P. Hodges, R. J. Wheatley, and A. H. Harvey, J. Chem. Phys. 117, 7169 (2002).
3. A. S. Tulegenov, R. J. Wheatley, M. P. Hodges, and A. H. Harvey, J. Chem. Phys. 126, 094305 (2007).
4. I. M. Svishchev and R. J. Boyd, J. Phys. Chem. A 102, 7294 (1998).
5. T. W. Robinson and H. G. Kjaergaard, J. Chem. Phys. 119, 3717 (2003).
6. A. Sabu, S. Kondo, N. Miura, and K. Hashimoto, Chem. Phys. Lett. 391, 101 (2004).
7. A. Sabu, S. Kondo, R. Saito, Y. Kasai, and K. Hashimoto, J. Phys. Chem. A 109, 1836 (2005).
8. H. G. Kjaergaard, G. R. Low, T. W. Robinson, and D. L. Howard, J. Phys. Chem. A 106, 8955 (2002).
9. J. A. G. Gomes, J. L. Gossage, H. Balu, M. Kesmez, F. Bowen, R. S. Lumpkin, and D. L. Cocke, Spectrochim. Acta, Part A 61, 3082 (2005).
10. A. J. Bell and T. G. Wright, Phys. Chem. Chem. Phys. 6, 4385 (2004).
11. D. M. Upadhyay and P. C. Mishra, J. Mol. Struct.: THEOCHEM 624, 201 (2003).
12. P. D. Cooper, H. G. Kjaergaard, V. S. Langford, A. J. McKinley, T. I. Quickenden, T. W. Robinson, and D. P. Schofield, J. Phys. Chem. A 109, 4274 (2005).
13. E. N. Bichoutskaia, A. S. Tulegenov, and R. J. Wheatley, Mol. Phys. 102, 567 (2004).
14. Y. Endo and M. Mizushima, Jpn. J. Appl. Phys., Part 2 21, L379 (1982).
15. E. M. Mas and K. Szalewicz, J. Chem. Phys. 104, 7606 (1996).
16. M. P. Hodges, R. J. Wheatley, G. K. Schenter, and A. H. Harvey, J. Chem. Phys. 120, 710 (2004).
17. E. N. Bichoutskaia, M. P. Hodges, and R. J. Wheatley, J. Comput. Methods Sci. Eng. 2, 391 (2002).
18. T. H. Dunning, J. Chem. Phys. 90, 1007 (1989).
19. H.-J. Werner, P. J. Knowles, R. Lindh, MOLPRO. Version 2002.6. A package of ab initio programs, 2003, see http://www.molpro.net.
20. R. J. Wheatley, A. S. Tulegenov, and E. N. Bichoutskaia, Int. Rev. Phys. Chem. 23, 151 (2004).
21. R. J. Wheatley, J. Comput. Chem., 0192-8651 in press.
22. R. R. Fuchs, F. R. W. McCourt, A. J. Thakkar, and F. Grein, J. Phys. Chem. 88, 2036 (1984).
23. J. M. L. Martin, Chem. Phys. Lett. 259, 669 (1996).
24. S. L. Price, A. J. Stone, and M. Alderton, Mol. Phys. 52, 987 (1984).
25. See EPAPS Document No. E-JCPSA6-127-004729 for the source code and compilation instructions for the FORTRAN subroutine described in the journal article. This document can be reached through a direct link in the online article's HTML reference section or via the EPAPS homepage (http://www.aip.org/ pubservs/epaps.html).
26. R. G. Wylie and R. S. Fisher, J. Chem. Eng. Data 41, 175 (1996).
27. K. R. Hall and G. A. Iglesias-Silva, J. Chem. Eng. Data 39, 873 (1994).
28. R. W. Hyland, J. Res. Natl. Bur. Stand., Sect. A 79A, 551 (1975).
29. M. Rigby and J. M. Prausnitz, J. Phys. Chem. 72, 330 (1968).
30. A. H. Harvey and P. H. Huang, Int. J. Thermophys. 28, 556 (2007).
31. C. J. Wormald, J. Chem. Thermodyn. (submitted).
32. A. H. Harvey and E. W. Lemmon, J. Phys. Chem. Ref. Data 33, 369 (2004).
33. W. Wagner, J. Ewers, and R. Schmidt, Cryogenics 24, 37 (1984).
34. F. Y. Naumkin and F. R. W. McCourt, Mol. Phys. 102, 37 (2004).