Theoretical investigations of CH4, C2H6, CO2 and N2 guest molecules into a dodecahedron water cluster cavities

Journal of Molecular Structure: THEOCHEM

Volumn 864, Issue 1-3, 2008, Pages 42-47

  Lebsir, F ^a   Bouyacoub, A ^a   Bormann, D ^b   Krallafa, A ^a  

^a UNIVERSITY OF ORAN   (Algeria)

^b CNRS   (France)

Author keywords

Gas hydrates; Hydrogen bond network; Morokuma decomposition; Vibrational frequencies

Indexed keywords

EID: 49349083457     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.theochem.2008.05.037     Document Type: Article

References (29)

1. Sloan Jr. E.D. Clathrate Hydrates of Natural Gases. second ed. (1998), Dekker, New York
2. Ikeda T., and Terakura K. J. Chem. Phys. 119 13 (2003)
3. Khan A. J. Phys. Chem. A105 (2001) 7429
4. Khan A. J. Chem. Phys. 110 (1999) 1884
5. Ballard L., and Sloan Jr. E.D. Fluid Phase Equilib. 194/195 (2002) 71
6. Ballard L., and Sloan Jr. E.D. Fluid Phase Equilib. 211 (2003) 5
7. Ballard L., and Sloan Jr. E.D. Fluid Phase Equilib. 216 (2004) 57
8. Pugliano N., and Saykally R.J. Science 257 (1992) 1937
9. Angewandte Chemie International Edition, 44 (2005) 811.
10. Liu K., Brown M.G., and Saykally R.J. J. Phys. Chem. A101 (1997) 995
11. Liu K., Brown M.G., Carter C., Saykally R.J., Gregory J.K., and Clary D.C. Nature 381 (1996) 501
12. Liu K., Cruzan J.D., and SayKally R.J. Science 271 (1996) 929-933
13. In: Jeffrey G.A., Atwood J.L., Davies J.E.D., and MacNichol D.D. (Eds). Inclusion Compounds (1984), Acad. Press 135
14. Jeffrey G.A., and McMullan R.K. Prog. Inorg. Chem. 8 (1967) 43
15. M.J. Frisch et al, Gaussian 98, Revision B.04, Gaussian, Inc., Pittsburgh PA, 2003.
16. Sediki A., Lebsir F., Martiny L., Dauchez M., and Krallafa A. Food Chem. 106 (2008) 476
17. Boys S.B., and Bernardi F. Mol. Phys. 19 (1970) 553
18. Kitaura K., and Morokuma K. Int. J. Quant. Chem. 10 (1976) 325
19. Chihaia V., Adams S., and Kuhs W.F. Chem. Phys. 297 (2004) 271
20. Khan A. Chem. Phys. Lett. 319 (2000) 440
21. Sluiter M.H.F., Bolosludov R.V., Jain A., Bolosludov V.R., Adachi H., Kawazoe Y., Higuchi K., and Otani T. Lect. Notes Comput. Sci. 2858 (2003) 330
22. Ida T., and Endo K. J. Comput. Chem. 23 (2003) 1071
23. R.V. Bolosludov, Y. Kawazoa, V.R. Bolosludov, F.A. Kuznetzov, in: Proceeding of the Fourth International Conference on Gas Hydrates, Yokohama, 2002, pp. 683.
24. Maheshwary S., Patel N., sathyamurthy N., Kulkarni A.D., and Gadre S.R. J. Phys. Chem. A105 (2001) 10525
25. Odutula J.A., and Dyke T.R. J. Chem. Phys. 72 (1980) 5062
26. Anderson B.J., Tester J.W., and Trout B.L. J. Phys. Chem. 108 (2004) 18705
27. Herzberg G. Molecular Spectra and Molecular Structure (1945), D. Van Nostrand Company Inc
28. Kirscher K.N., and Shields G.C. Int. J. Quant. Chem. 28 (1994) 349
29. Gutt C., Asmussen B., Press W., Johnson M.R., Handa Y.P., and Tse J.S. J. Chem. Phys. 113 (2000) 4713