Theoretical studies of CO2(H2O)20,24,28 clusters: Stabilization of cages in hydrates by CO2 guest molecules

Journal of Molecular Structure: THEOCHEM

Volumn 664-665, Issue , 2003, Pages 237-245

  Khan, Arshad ^a  

^a PENNSYLVANIA STATE UNIVERSITY   (United States)

Author keywords

CO2 in dodecahedral (20 mer); Tetrakaidecahedral (24 mer) and hexakaidecahedral (28 mer) water clustersIntroduction

Indexed keywords

DODECAHEDRAL WATER; HEXAKAIDECAHEDRAL WATER; TETRAKAIDECAHEDRAL WATER; UNCLASSIFIED DRUG; WATER;

ARTICLE; BECKE 3 PARAMETER DENSITY FUNCTIONAL THEORY; CLUSTER ANALYSIS; GEOMETRY; HYDRATION; HYDROGEN BOND; LEE YANG PARR CORRELATION FUNCTIONAL; MATHEMATICAL ANALYSIS; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; SINGLE POINT ENERGY CALCULATION; THEORETICAL STUDY;

EID: 17144456476     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.theochem.2003.09.010     Document Type: Article

References (28)

1. E.D. Sloan Jr., Clathrate hydrates of Natural Gases, Marcel Dekker, New York, 1998.
2. D.W. Davidson, S.K. Garg, S. Gough, Y.P. Handa, C.I. Ratcliffe, J.A. Ripmeester, J.S. Tse, W.F. Lawson, Geochim. Cosmochim. Acta 50 (1986) 619.
3. J.M. Brooks, H.B. Cox, W.R. Bryant, M.C. Kennicut, R.G. Mann, T.S. McDonald, Org. Geochem. 20 (1986) 221.
4. T. Hondoh, H. Anzai, A. Goto, S. Mae, A. Higashi, C.C. Langway, J. Incl. Phenom. 8 (1990) 17.
5. J.C. Seitz, J.D. Pasteris, B. Wopenka, Geochim. Cosmochim. Acta 51 (1987) 1651.
6. J.I. Lunine, D.J. Stevenson, Astrophys. J., Suppl. Ser. 58 (1985) 493.
7. (a) S. von Wroblewski, Comptes. Rendu. Acad. Sci. XCIV (1882) 212.
8. (b) S. Villard, Ann. Chim. Phys. Ser. 7 11 (1897) 289.
9. K. Kvenvolden, Proc. Natl. Acad. Sci. USA 96 (1999) 3420.
10. K. Kvenvolden, Proc. N. Y Acad. Sci. (2000) 912.
11. K.A. Udachin, C.I. Ratcliffe, J.A. Ripmeester, J. Phys. Chem. B. 105 (2001) 4200.
12. G.A. Jeffrey, in: J.L. Atwood, J.E.D. Davies, D.D. MacNichol (Eds.), Inclusion Compounds, vol. 1, Acad. Press, 1984, pp. 135.
13. G.A. Jeffrey, R.K. McMullan, Prog. Inorg. Chem. 8 (1967) 43.
14. J.A. Ripmeester, J.S. Tse, C.I. Ratcliffe, B.M. Powell, Nature 325 (1987) 135.
15. J.A. Ripmeester, C.I. Ratcliffe, J. Phys. Chem. 94 (1990) 8773.
16. A. Khan, J. Chem. Phys. 110 (1999) 11884.
17. A. Khan, J. Phys. Chem., A. 105 (2001) 7429.
18. A. Khan, J. Chem. Phys. 116 (2002) 6628.
19. A. Hori, T. Hondoh, Ann. N. Y. Acad. Sci. 912 (2000) 685.
20. A.D. Becke, Phys. Rev. A 38 (1988) 3098.
21. A.D. Becke, J. Chem. Phys. 98 (1993) 5648.
22. C. Lee, W. Yang, R.G. Parr, Phys. Rev. B 37 (1988) 785.
23. S.H. Vosko, L. Wilk, M. Nusair, Can. J. Phys. 58 (1980) 1200.
24. M.J. Frisch, G.W. Trucks, H.B. Schlegel, et al. GAUSSIAN 98, Gaussian Inc., Pittsburgh, PA.
25. A. Khan, Chem. Phys. Lett. 319 (2000) 440.
26. J.B. Foresman, A. Frisch, Exploring Chemistry with Electronic Structure Methods, Second Edition, Gaussian, Inc., Pittsburgh, PA., 1996, pp147-148.
27. D.W. Davidson, in: F. Franks (Ed.), Water, A comprehensive Treatise, vol. 2, Plenum, New York, 1973, p. 115.
28. T. Ikeda, S. Mae, O. Yamamuro, O.S. Ikeda, R.M. Ibberson, J. Phys. Chem. A 104 (2000) 10623.