Potential energy surface and second virial coefficient of methane-water from ab initio calculations

Journal of Chemical Physics

Volumn 123, Issue 13, 2005, Pages

  Akin Ojo, Omololu ^a   Szalewicz, Krzysztof ^a  

^a UNIVERSITY OF DELAWARE   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

INTERACTION ENERGY; INTRAMONOMER CORRELATION;

METHANE; PROTONS; SUPRAMOLECULAR CHEMISTRY; WATER;

POTENTIAL ENERGY;

EID: 26444528412     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2033667     Document Type: Article

References (88)

1. E. D. Sloan, Jr., Clathrate Hydrates of Natural Gases, 2nd ed. (Marcel Dekker, New York, 1998).
2. E. D. Sloan, Jr., Energy Fuels 12, 192 (1998).
3. E. D. Sloan, Jr., Ind. Eng. Chem. Res. 39, 3123 (2000).
4. P. Englezos, Ind. Eng. Chem. Res. 32, 1251 (1993).
5. K. A. Kvenvolden, Ann. N.Y. Acad. Sci. 912, 17 (2000).
6. H. Renssen, C. J. Beets, T. Fichefet, H. Goosse, and D. Kroon, Paleoceanography 19, PA2010 (2004).
7. G. P. Glasby, Mar. Pet. Geol. 20, 163 (2003).
8. J. A. Ripmeester, J. A. Tse, C. I. Ratcliffe, and B. M. Powell, Nature (London) 325, 135 (1987).
9. I. M. Chou, A. Sharma, R. C. Burruss, R. J. Hemley, A. F. Goncharov, L. A. Stern, and S. H. Kirby, J. Phys. Chem. A 105, 4664 (2001).
10. C. Moon, P. C. Taylor, and P. M. Rodger, Can. J. Phys. 81, 451 (2003).
11. C. A. Koh, R. P. Wisbey, X. Wu, R. E. Westacott, and A. Soper, J. Chem. Phys. 113, 6390 (2000).
12. R. Radhakrishnan and B. L. Trout, J. Chem. Phys. 117, 1786 (2002).
13. T. Uchida, R. Okabe, S. Mae, T. Ebinuma, and H. Narita, Ann. N.Y. Acad. Sci. 912, 593 (2000).
14. C. Moon, P. C. Taylor, and P. M. Rodger, J. Am. Chem. Soc. 125, 4706 (2003).
15. R. H. Garrett and C. M. Grisham, Biochemistry, 2nd ed. (Harcourt Inc., Florida, U.S.A., 1999).
16. L. R. Pratt, Annu. Rev. Phys. Chem. 53, 409 (2002).
17. L. R. Pratt and A. Pohorille, Chem. Rev. (Washington, D.C.) 102, 2671 (2002).
18. B. Widom, P. Bhimalapuram, and K. Koga, Phys. Chem. Chem. Phys. 5, 3085 (2003).
19. L. R. Pratt and D. Chandler, J. Chem. Phys. 67, 3683 (1977).
20. N. T. Southall, K. A. Dill, and A. D. J. Haymet, J. Phys. Chem. B 106, 521 (2002).
21. C. D. Eads, J. Phys. Chem. B 106, 12282 (2002).
22. E. Gallicchio, M. M. Kubo, and R. M. Levy, J. Phys. Chem. B 104, 6271 (2000).
23. K. Szalewicz and B. Jeziorski, in Molecular Interactions: From van der Waals to Strongly Bound Complexes, edited by, S. Scheiner, (Wiley, New York, 1997), p. 3.
24. B. Jeziorski and K. Szalewicz, in Encyclopedia of Computational Chemistry, edited by, P. von Rague Schleye, P. R. Schreiner, N. L. Alinger, T. Clark, J. Gasteiger, P. Kollmann, and, H. F. Schaefer III, (Wiley, New York, 1998), p. 1376.
25. T. M. Raschke, J. Tsai, and M. Levitt, Proc. Natl. Acad. Sci. U.S.A. 98, 5965 (2001).
26. G. Kaminski, E. M. Duffy, T. Matsui, and W. L. Jorgensen, J. Phys. Chem. 98, 13077 (1994).
27. Z. Cao, J. W. Tester, K. A. Sparks, and B. L. Trout, J. Phys. Chem. B 105, 10950 (2001).
28. A. J. Stone, The Theory of Intermolecular Forces (Oxford University Press, New York, 1996).
29. T. Helgaker, P. Jorgensen, and J. Olsen, Molecular Electronic-Structure Theory (Wiley, New York, 2000).
30. S. W. Harrison, S. Swaminathan, and D. L. Beveridge, Int. J. Quantum Chem. 14, 319 (1978).
31. G. Bolis, E. Clementi, D. H. Wertz, H. A. Scheraga, and C. Tosi, J. Am. Chem. Soc. 105, 355 (1981).
32. D. E. Woon, P. Zeng, and R. R. Beck, J. Chem. Phys. 93, 7808 (1990).
33. M. M. Szczȩśniak, G. Chałasinski, S. M. Cybulski, and P. Cieplak, J. Chem. Phys. 98, 3078 (1993).
34. Z. Cao, J. W. Tester, and B. L. Trout, J. Chem. Phys. 115, 2550 (2001).
35. E. M. Mas, K. Szalewicz, R. Bukowski, and B. Jeziorski, J. Chem. Phys. 107, 4207 (1997).
36. J. Klauda and S. Sandler, J. Phys. Chem. B 106, 5722 (2002).
37. L. Dore, R. C. Cohen, C. A. Schmuttenmaer, K. L. Busarow, M. J. Elrod, J. G. Loeser, and R. J. Saykally, J. Chem. Phys. 100, 863 (1994).
38. R. D. Suenram, G. T. Fraser, F. J. Lovas, and Y. Kawashima, J. Chem. Phys. 101, 7230 (1994).
39. S. F. Boys and F. Bernardi, Mol. Phys. 19, 553 (1970).
40. H.-J. Werner, P. J. Knowles, J. Almlöf, MOLPRO (2002); see also R. Lindh, U. Ryu, and B. Liu, J. Chem. Phys. 0021-9606 10.1063/1.461610 95, 5889 (1991); C. Hampel, K. Peterson, and H.-J. Werner, Chem. Phys. Lett. 190, 1 (1992).
41. H.-J. Werner, P. J. Knowles, J. Almlöf, MOLPRO (2002); see also R. Lindh, U. Ryu, and B. Liu, J. Chem. Phys. 0021-9606 10.1063/1.461610 95, 5889 (1991); C. Hampel, K. Peterson, and H.-J. Werner, Chem. Phys. Lett. 190, 1 (1992).
42. H.-J. Werner, P. J. Knowles, J. Almlöf, MOLPRO (2002); see also R. Lindh, U. Ryu, and B. Liu, J. Chem. Phys. 0021-9606 10.1063/1.461610 95, 5889 (1991); C. Hampel, K. Peterson, and H.-J. Werner, Chem. Phys. Lett. 190, 1 (1992).
43. R. Bukowski, W. Cencek, P. Jankowski, SAPT 2002; an ab initio program for many-body symmetry-adapted perturbation theory calculations of intermolecular interaction energies, University of Delaware and University of Warsaw.
44. M. Jeziorska, B. Jeziorski, and J. Čižek, Int. J. Quantum Chem. 32, 149 (1987).
45. V. R. Saunders and M. F. Guest, ATMOL program package, SERC Daresbury Laboratory, Daresbury, UK.
46. P. Wormer and H. Hettema, J. Chem. Phys. 97, 5592 (1992).
47. B. Jeziorski, R. Moszynski, and K. Szalewicz, Chem. Rev. (Washington, D.C.) 94, 1887 (1994).
48. P. E. S. Wormer and H. Hettema, POLCOR Package, University of Nijmegen, 1992.
49. M. Jeziorska, P. Jankowski, K. Szalewicz, and B. Jeziorski, J. Chem. Phys. 113, 2957 (2000).
50. M. Nakata and K. Kuchitsu, J. Chem. Soc. Jpn. 1446 (1986).
51. K. Kuchitsu and L. S. Bartell, J. Chem. Phys. 36, 2460 (1962).
52. H. Goldstein, C. Poole, and J. Safko, Classical Mechanics (Addison-Wesley, Reading, 2002), Appendix A; D. M. Brink and G. R. Satchler, Angular Momentum (Clarendon, Oxford, 1993).
53. H. Goldstein, C. Poole, and J. Safko, Classical Mechanics (Addison-Wesley, Reading, 2002), Appendix A; D. M. Brink and G. R. Satchler, Angular Momentum (Clarendon, Oxford, 1993).
54. B. Jeziorski and M. van Hemert, Mol. Phys. 31, 713 (1976).
55. K. Szalewicz, S. J. Cole, W. Kołos, and R. J. Bartlett, J. Chem. Phys. 89, 3662 (1988).
56. H. L. Williams, E. M. Mas, K. Szalewicz, and B. Jeziorski, J. Chem. Phys. 103, 7374 (1995).
57. H. Partridge, J. Chem. Phys. 0021-9606 10.1063/1.453450 87, 6643 (1987); H. Partridge, J. Chem. Phys. 0021-9606 10.1063/1.456157 90, 1043 (1989); H. Partridge, NASA Tech. Memo. 0499-9320 89449 (1987); H. Partridge, NASA Tech. Memo. 0499-9320 101044 (1989); H. Partridge and K. Faegri, Jr., Theor. Chim. Acta 82, 207 (1992).
58. H. Partridge, J. Chem. Phys. 0021-9606 10.1063/1.453450 87, 6643 (1987); H. Partridge, J. Chem. Phys. 0021-9606 10.1063/1.456157 90, 1043 (1989); H. Partridge, NASA Tech. Memo. 0499-9320 89449 (1987); H. Partridge, NASA Tech. Memo. 0499-9320 101044 (1989); H. Partridge and K. Faegri, Jr., Theor. Chim. Acta 82, 207 (1992).
59. H. Partridge, J. Chem. Phys. 0021-9606 10.1063/1.453450 87, 6643 (1987); H. Partridge, J. Chem. Phys. 0021-9606 10.1063/1.456157 90, 1043 (1989); H. Partridge, NASA Tech. Memo. 0499-9320 89449 (1987); H. Partridge, NASA Tech. Memo. 0499-9320 101044 (1989); H. Partridge and K. Faegri, Jr., Theor. Chim. Acta 82, 207 (1992).
60. H. Partridge, J. Chem. Phys. 0021-9606 10.1063/1.453450 87, 6643 (1987); H. Partridge, J. Chem. Phys. 0021-9606 10.1063/1.456157 90, 1043 (1989); H. Partridge, NASA Tech. Memo. 0499-9320 89449 (1987); H. Partridge, NASA Tech. Memo. 0499-9320 101044 (1989); H. Partridge and K. Faegri, Jr., Theor. Chim. Acta 82, 207 (1992).
61. H. Partridge, J. Chem. Phys. 0021-9606 10.1063/1.453450 87, 6643 (1987); H. Partridge, J. Chem. Phys. 0021-9606 10.1063/1.456157 90, 1043 (1989); H. Partridge, NASA Tech. Memo. 0499-9320 89449 (1987); H. Partridge, NASA Tech. Memo. 0499-9320 101044 (1989); H. Partridge and K. Faegri, Jr., Theor. Chim. Acta 82, 207 (1992).
62. R. Bukowski, J. Sadlej, B. Jeziorski, P. Jankowski, K. Szalewicz, S. A. Kucharski, H. L. Williams, and B. M. Rice, J. Chem. Phys. 110, 3785 (1999).
63. T. H. Dunning, Jr., J. Chem. Phys. 0021-9606 10.1063/1.456153 90, 1007 (1989); R. A. Kendall, T. H. Dunning, Jr., and R. J. Harrison, J. Chem. Phys. 96, 6769 (1992).
64. T. H. Dunning, Jr., J. Chem. Phys. 0021-9606 10.1063/1.456153 90, 1007 (1989); R. A. Kendall, T. H. Dunning, Jr., and R. J. Harrison, J. Chem. Phys. 96, 6769 (1992).
65. B. T. Chang, O. Akin-Ojo, R. Bukowski, and K. Szalewicz, J. Chem. Phys. 119, 11654 (2003).
66. K. T. Tang and J. P. Toennies, J. Chem. Phys. 80, 3726 (1984).
67. M. Laing, J. Chem. Educ. 64, 668 (1987).
68. J. Bicerano, D. S. Marynick, and W. N. Lipscomb, J. Am. Chem. Soc. 100, 732 (1978).
69. R. Bukowski, J. Sadlej, B. Jeziorski, P. Jankowski, K. Szalewicz, S. A. Kucharski, H. L. Williams, and B. M. Rice, J. Chem. Phys. 110, 3785 (1999).
70. G. Murdachaew, K. Szalewicz, and R. Bukowski, Phys. Rev. Lett. 88, 123202 (2002).
71. F. London, Z. Phys. Chem. Abt. B 11, 222 (1930).
72. C. Douketis, G. Scoles, S. Marchetti, M. Zen, and A. J. Thakkar, J. Chem. Phys. 76, 3057 (1982).
73. M. C. Rovira, J. J. Novoa, M.-H. Whangbo, and J. M. Williams, Chem. Phys. 200, 319 (1995).
74. K. Szalewicz, in Hydrogen Bond, Encyclopedia of Physical Science and Technology Vol. 7, 3rd ed., edited by, R. A. Meyers, (Academic, San Diego, CA, 2002), pp. 505-538.
75. A. D. Buckingham and P. W. Fowler, J. Chem. Phys. 79, 6426 (1983).
76. P. Rodger, J. Phys. Chem. 94, 6080 (1990).
77. G. Chałasiński and M. M. Szczȩśniak, Chem. Rev. (Washington, D.C.) 94, 1723 (1994).
78. G. Murdachaew, K. Szalewicz, H. Jiang, and Z. Bačić, J. Chem. Phys. 121, 11839 (2004).
79. W. L. Jorgensen and C. Jenson, J. Comput. Chem. 19, 1179 (1998).
80. J. O. Hirschfelder, C. F. Curtiss, and R. B. Bird, Molecular Theory of Gases and Liquids (Wiley, New York, 1954).
81. F. Stenger, SIAM Rev. 23, 165 (1981).
82. L. L. Joffrion and P. T. Eubank, Fluid Phase Equilib. 43, 263 (1988).
83. I. M. Abdulgatov, A. R. Bazaev, R. K. Gasanov, and A. E. Ramazanova, J. Chem. Thermodyn. 28, 1037 (1996).
84. M. Rigby and J. M. Prausnitz, J. Phys. Chem. 72, 330 (1968).
85. A. Plyasunov and E. Shock, J. Chem. Eng. Data 48, 808 (2003).
86. C. J. Wormald and N. M. Lancaster, J. Chem. Soc., Faraday Trans. 1 84, 3141 (1988).
87. D. A. McQuarrie, Statistical Mechanics (University Science Books, Sausalito, CA, 2000).
88. V. F. Lotrich and K. Szalewicz, J. Chem. Phys. 106, 9668 (1997).