CO2-fluorocarbon and CO2-hydrocarbon interactions from first-principles calculations

Journal of Physical Chemistry A

Volumn 102, Issue 12, 1998, Pages 2231-2236

  Diep, Phong ^a   Jordan, Kenneth D ^b,c   Johnson, J Karl ^a   Beckmann, Eric J ^a  

^a University of Pittsburgh   (United States)

^b UNIVERSITY OF PITTSBURGH   (United States)

^c UNIVERSITY OF COLORADO   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0001480522     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp9730306     Document Type: Article

References (24)

1. Yazdui, A. V.; Beckman, E. J. Ind. Eng. Chem. Res. 1997, 36, 2368.
2. Yazdi, A. V.; Beckman, E. J. Ind. Eng. Chem. Res. 1996, 35, 3644.
3. DeSimone, J. M.; Guan, Z.; Elsbernd, C. S. Science 1992, 257, 945.
4. Laintz, K. E.; Wai, C. M.; Yonker, C. R.; Smith, R. D. J. Supercrit. Fluids 1991, 4, 194.
5. Chem. Eng. News 1996, 74, (April 15), 27.
6. Enick, R. M.; Iezzi, A.; Bendale, P.; Brady, J. Fluid Phase Equilibria 1989, 55, 307.
7. Kamlet, M. J.; Abboud, J. L.; Taft, R. W. Prog. Phys. Org. Chem. 1980, 13, 458. Kamlet and co-workers established the π* scale of solvent strengths, which they claim represent the solvent polarizability and dipolarity.
8. Brady, J. E.; Carr, P. W. J. Phys. Chem. 1985, 89, 1813.
9. Yee, G. G.; Fulton, J. L.; Smith, R. D. J. Phys. Chem. 1992, 96, 6172.
10. Cece, A.; Jureller, S. H.; Kerschner, J. L.; Moschner, K. F. J. Phys. Chem. 1996, 100, 7435.
11. Hehre, W. J.; Ditchfield, R.; Pople, J. A. J. Chem. Phys. 1972, 56, 2257.
12. The binding energy is calculated as follows: BE = E(cluster) - ΣE(i) where E(cluster) is the energy of the cluster and E(i) is the energy of monomer i in the cluster, with each system at its optimized geometry. For the clusters considered here, the energy changes associated with the geometry changes in the monomers induced by dimer formation are very small.
13. Boys, S. F.; Bernardi, F. Mol. Phys 1970, 19, 553.
14. Chalasinski, G.; Szezesniak, M. M. Chem. Rev. 1994 94, 1723.
15. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Gill, P. M. W.; Johnson, B. G.; Robb, M. A.; Cheeseman, J. R.; Keith, T.; Petersson, G. A.; Montgomery, J. A.; Raghavachai, K.; Al-Laham, M. A.; Zakrzewski, V. G.; Ortiz, J. V.; Foresman, J. B.; Cioslowski, J.; Stefanov, B. B.; Nanayakkara, A.; Challacombe, M.; Peng, C. Y.; Ayala, P. Y.; Chen, W.; Wong, M. W.; Andres, J. L.; Replogle, E. S.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Binkley, J. S.; Defrees, D. J.; Baker, J.; Stewart, J. P.; Head-Gordon, M.; Gonzalez, C.; Pople, J. A. Gaussian 94, Revision B.2; Gaussian, Inc.: Pittsburgh, PA, 1995.
16. Dunning, T. H., Jr. J. Chem. Phys. 1989, 90, 1007.
17. The Becke3LYP functional combines Becke's hybrid exchange functional (Becke, A. D. J. Chem. Phys. 1993, 98, 5648) and the LYP correlation functional (Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785), with the weights of the various terms in the functional being the default values in Gaussian 94.
18. The Becke3LYP functional combines Becke's hybrid exchange functional (Becke, A. D. J. Chem. Phys. 1993, 98, 5648) and the LYP correlation functional (Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785), with the weights of the various terms in the functional being the default values in Gaussian 94.
19. Gray, C. G.; Gubbins, K. E. Theory of Molecular Fluids; Clarendon Press: Oxford, 1984; Appendix C.
20. van Duijneveldt, F. B.; van Duijneveldt-van de Rijdt, J. G. C. M.; van Lenthe, J. H. Chem. Rev. 1994 94, 1873.
21. Szalewicz, K. Personal communication.
22. Weida, M. J.; Sperhac, J. M.; Nesbitt, D. J. J. Chem. Phys. 1995, 103, 7685.
23. 6 was calculated using the Lorentz-Lorentz relation from the refractive index measured at 0 °C, 760 mmHg, and 587.72 nm.
24. Lide, D. R. CRC Handbook of Chemistry and Physics, 71st ed.; CRC Press: Boston, MA, 1990.