The binding energies of the D2d and S4 water octamer isomers: High-level electronic structure and empirical potential results

Journal of Chemical Physics

Volumn 120, Issue 2, 2004, Pages 823-828

  Xantheas, Sotiris S ^a   Aprà, Edoardo ^a  

^a PACIFIC NORTHWEST NATIONAL LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CALCULATIONS; COMPUTER SIMULATION; DEUTERIUM; ELECTRONIC STRUCTURE; ELECTRONS; ISOMERS; POLYNOMIALS; SET THEORY; SULFUR; WATER;

AUGMENTED CORRELATION CONSISTENT ORBITAL SETS; COMPLETE BASIS SET; SECOND ORDER MOLLER-PLESSET PERTURBATION LEVEL OF THEORY; WATER OCTAMER ISOMERS;

BINDING ENERGY;

EID: 0842290015     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1626624     Document Type: Article

References (36)

1. S. S. Xantheas, C. J. Burnham, and R. J. Harrison, J. Chem. Phys. 116, 1493 (2002).
2. C. J. Burnham and J. Li, S. S. Xantheas, and M. Leslie, J. Chem. Phys. 110, 4566 (1999).
3. C. J. Burnham and S. S. Xantheas, J. Chem. Phys. 116, 1479 (2002).
4. C. J. Burnham and S. S. Xantheas, J. Chem. Phys. 116, 1500 (2002).
5. C. J. Burnham and S. S. Xantheas, J. Chem. Phys. 116, 5115 (2002).
6. T. H. Dunning, Jr., R. J. Harrison, D. Feller, and S. S. Xantheas, Philos. Trans. R. Soc. London, Ser. A 360, 1079 (2002).
7. C. J. Tsai and K. D. Jordan, J. Chem. Phys. 97, 5208 (1993)
8. C. J. Tsai and K. D. Jordan, J. Chem. Phys. 99, 6957 (1993)
9. C. J. Tsai and K. D. Jordan, J. Chem. Phys. 97, 11227 (1993).
10. C. J. Gruenloh, J. R. Carney, C. A. Arrington, T. S. Zwier, S. Y. Fredericks, and K. D Jordan, Science 276, 1678 (1997).
11. C. J. Gruenloh, J. R. Carney, F. C. Hagemeister, C. A. Arrington, T. S. Zwier, S. Y. Fredericks, J. T. Wood III, and K. D. Jordan, J. Chem. Phys. 109, 6601 (1998).
12. W. B. Blanton, S. W. Gordon-Wyllie, G. R. Clark, K. D. Jordan, J. T. Wood, U. Geiser, and T. J. Collins, J. Am. Chem. Soc. 121, 3551 (1999).
13. S. F. Boys and F. Bernardi, Mol. Phys. 19, 553 (1970).
14. J. Sadlej, V. Buch, J. K. Kazimirski, and U. Buck, J. Phys. Chem. 103, 4933 (1999).
15. H. M. Lee, S. B. Suh, J. Y. Lee, P. Tarakeshwar, and K. S. Kim, J. Chem. Phys. 112, 9759 (2000).
16. C. Lee, H. Chen, and G. Fitzgerald, J. Chem. Phys. 102, 1266 (1995).
17. K. S. Kim, M. Duquis, G. C. Lie, and E. Clementi, Chem. Phys. Lett. 131, 451 (1986).
18. D. J. Wales and I. Ohmine, J. Chem. Phys. 98, 7245 (1993).
19. D. J. Wales and M.P. Hodges, Chem. Phys. Lett. 286, 65 (1998).
20. L. X. Dang, J. Chem. Phys. 110, 1526 (1999)
21. G. K. Schenter (private communication).
22. T. H. Dunning, Jr., J. Chem. Phys. 90, 1007 (1989)
23. R. A. Kendall, T. H. Dunning, Jr., and R. J. Harrison, ibid. 96, 6796 (1992).
24. C. Møoller and M. S. Plesset, Phys. Rev. 46, 618 (1934).
25. S. S. Xantheas, J. Chem. Phys. 104, 8821 (1996).
26. C. F. Bunge, Theor. Chim. Acta 16, 126 (1970)
27. V. Termath, W. Klopper and W. Kutzelnigg, J. Chem. Phys. 94, 2002 (1991)
28. W. Klopper, ibid. 102, 6168 (1995).
29. D. Feller, J. Chem. Phys. 96, 6104 (1992)
30. S. S. Xantheas and T. H. Dunning, Jr., J. Phys. Chem. 97, 18 (1993)
31. A. K. Wilson and T. H. Dunning, Jr., J. Chem. Phys. 106, 8718 (1997).
32. R. A. Kendall, E. Aprá, D. E. Bernholdt et al., Comput. Phys. Commun. 128, 260 (2000)
33. T. P. Straatsma, E. Aprá, T.L. Windus et al., NWCHEM, A Computational Chemistry Package for Parallel Computers, Version 4.5, Pacific Northwest National Laboratory, Richland, WA (2003).
34. For more information refer to http://www.pnl.gov/news/2002/computer.htm and http://www.emsl.pnl.gov/capabs/mscf/
35. MOLPRO is a package of ab initio programs designed by H.-J. Werner and P. J. Knowles. The authors are R. D. Amos, A. Bernhardsson, A. Berning et al.
36. C. J. Burnham, S. S. Xantheas, M. A. Miller, B. E. Applegate, and R. E. Miller, J. Chem. Phys. 117, 1109 (2002).