Thermodynamics of Hydrogen Bonding from Molecular Orbital Theory: 2. Organics

AIChE Journal

Volumn 43, Issue 6, 1997, Pages 1597-1604

  Wolbach, Jeffrey P ^a   Sandler, Stanley I ^a  

^a University of Delaware   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ENTHALPY; ENTROPY; HYDROGEN BONDS; MIXTURES; PARAMETER ESTIMATION; PROBABILITY DENSITY FUNCTION;

DENSITY FUNCTIONAL THEORY; DIMERIZATION; HARTREE-FOCK METHODS; MOLECULAR ORBITAL THEORY;

ORGANIC COMPOUNDS;

EID: 0031166465     PISSN: 00011541     EISSN: None     Source Type: Journal    
DOI: 10.1002/aic.690430623     Document Type: Article

References (22)

1. Becke, A. D., "Density-functional Thermochemistry: I. The Effect of the Exchange-only Gradient Correction," J. Chem. Phys., 96(3), 2155 (1992a).
2. Becke, A. D., "Density-functional Thermochemistry: II. The Effect of the Perdew-Wang Generalized-gradient Correlation Correction," J. Chem. Phys., 97(12), 9173 (1992b).
3. Becke, A. D., "Density-functional Thermochemistry: III. The Role of Exact Exchange," J. Chem. Phys., 98(7), 5648 (1993).
4. Chapman, W. G., K. E. Gubbins, G. Jackson, and M. Radosz, "New Reference Equation of State of Associating Liquids," Ind. Eng. Chem. Res., 29, 1709 (1990).
5. Clague, A. D. H., and H. J. Bernstein, "The Heat of Dimerization of Some Carboxylic Acids in the Vapour Phase Determined by a Spectroscopic Method," Spectrochim. Acta, 25, 593 (1969).
6. Fock, V., "Näherungsmethode zur Lösung des quantenmechanischen Mehrkör-perproblems," Zeitschrift Phys., 61, 126 (1930).
7. Fredenslund, A., R. L. Jones, and J. M. Prausnitz, "Group-Contribution Estimation of Activity Coefficients in Nonideal Liquid Mixtures," AIChE J., 21, 1086 (1975).
8. Frurip, D. J., M. Blander, and L. A. Curtiss, "Vapor Phase Association in Acetic and Trifluoroacetic Acids. Thermal Conductivity Measurements and Molecular Orbital Calculations," J. Amer Chem. Soc., 102(8), 2610 (1980).
9. Gaussian 92/DFT, Revision G.2: M. J. Frisch, G. W. Trucks, H. B. Schlegel, P. M. W. Gill, B. G. Johnson, M. W. Wong, J. B. Foresman, M. A. Robb, M. Head-Gordon, E. S. Replogle, R. Gomperts, J. L. Andres, K. Raghavachari, J. S. Binkley, C. Gonzalez, R. L. Martin, D. J. Fox, D. J. Defrees, J. Baker, J. J. P. Stewart, and J. A. Pople, Gaussian, Inc., Pittsburgh (1993).
10. Gaussian 94, Revision B.2: M. J. Frisch, G. W. Trucks, H. B. Schlegel, P. M. W. Gill, B. G. Johnson, M. A. Robb, J. R. Cheeseman, T. Keith, G. A. Petersson, J. A. Montgomery, K. Raghavachari, M. A. Al-Laham, V. G. Zakrewski, J. V. Ortiz, J. B. Foresman, J. Cioslowski, B. B. Stefanov, A. Nanayakkara, M. Challacombe, C. Y. Peng, P. Y. Ayala, W. Chen, M. W. Wong, J. L. Andres, E. S. Repogle, R. Gomperts, R. L. Martin, D. J. Fox, J. S. Binkley, D. J. Defrees, J. Baker, J. P. Stewart, M. Head-Gordon, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh (1995).
11. Gmehling, J., and U. Onken, Vapor-Liquid Equilibrium Data Collection, DECHEMA, Frankfurt, FRG (1977).
12. Hartree, D. R., "The Wave Mechanics of an Atom with a Non-Coulomb Central Field: I. Theory and Methods," Proc. Cambridge Philos. Soc., 24, 89 (1928a).
13. Hartree, D. R., "The Wave Mechanics of an Atom with a Non-Coulomb Central Field: II. Some Results and Discussions," Proc. Cambridge Philos. Soc., 24, 111 (1928b).
14. Huang, S. H., and M. Radosz, "Equation of State for Small, Large, Polydisperse and Associating Molecules," Ind. Eng. Chem. Res., 29, 2284 (1990).
15. Kell, G. S., and G. E. McLaurin, "Virial Coefficients of Methanol from 150 to 300°C and Polymerization in the Vapor," J. Chem. Phys., 51, 4345 (1969).
16. Kudchaker, A. P., and P. T. Eubanks, "Second Virial Coefficients of Methanol," J. Chem. Eng. Data, 15, 7 (1970).
17. Laasonen, K., M. Sprik, M. Parrinello, and R. Car, "Ab initio Liquid Water," J. Chem. Phys., 99(11), 9080 (1993).
18. Mathews, D. M., and R. W. Sheets, "Effect of Surface Adsorption on the Determination by Infrared Spectroscopy of Hydrogen Bond Energies in Carboxylic Acid Dimers," J. Chem. Soc. A, 2203 (1969).
19. Parr, R. G., and W. Yang, Density-Functional Theory of Atoms and Molecules, Oxford Univ. Press, New York (1989).
20. Reid, R. C, J. M. Prausnitz, and B. E. Poling, The Properties of Gases and Liquids, 4th ed., McGraw-Hill, New York (1987).
21. Tuñón, I., M. T. C. Martins-Costa, C. Millot, M. F. Ruiz-López, and J. L. Rivail, "A Coupled Density Functional-Molecular Mechanics Monte Carlo Simulation Method: The Water Molecule in Liquid Water," J. Comp. Chem., 17, 19 (1996).
22. Wu, H., and S. I. Sandler, "Use of ab Initio Quantum Mechanics Calculations in Group Contribution Methods: I. Theory and the Basis for Group Identifications," Ind. Eng. Chem. Res., 30, 881 (1991).