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Volumn 97, Issue 4, 1999, Pages 465-477

Quantum cluster equilibrium theory of liquids: Molecular clusters and thermodynamics of liquid ethanol

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EID: 0002831804     PISSN: 00268976     EISSN: 13623028     Source Type: Journal    
DOI: 10.1080/00268979909482847     Document Type: Article
Times cited : (72)

References (42)
  • 23
    • 84873055189 scopus 로고
    • New York: Wiley, For an authorative description of the ab initio methods and basis sets employed here
    • Hehre, W. G., Radom, L., Schleyer, P. v. R., and Pople, J. A., 1986. Ab initio Molecular Orbital Theory New York:Wiley. For an authorative description of the ab initio methods and basis sets employed here,.
    • (1986) Ab initio Molecular Orbital Theory
    • Hehre, W.G.1    Radom, L.2    Schleyer, P.V.R.3    Pople, J.A.4
  • 26
    • 33744614883 scopus 로고
    • Reed, A. E., and Weinhold, F., 1983, J. chem. Phys.78, 4066;Glendening, E., Reed, A. E., Carpenter, J. E., and Weinhold, F., 1996, NBO 4.0 Program Manual, University of Wisconsin Theoretical Chemistry Institute Technical Report WISC-TCI-756 (USA: University of Wisconsin)
    • Foster, J. P., and Weinhold, F., 1980. J. Am. chem. Soc., 102:7211 Reed, A. E., and Weinhold, F., 1983, J. chem. Phys.78, 4066;Glendening, E., Reed, A. E., Carpenter, J. E., and Weinhold, F., 1996, NBO 4.0 Program Manual, University of Wisconsin Theoretical Chemistry Institute Technical Report WISC-TCI-756 (USA:University of Wisconsin).
    • (1980) J. Am. chem. Soc. , vol.102 , pp. 7211
    • Foster, J.P.1    Weinhold, F.2
  • 32
    • 85023916261 scopus 로고
    • Fourth Austin Symposium on Gas Phase Molecular Structure, Austin, Texas, paper T8;Harmony, M. D., Laurie, V. W., Kuczkowski, R. L., Schwendeman, R. H., Ramsay, D. A., Lovas, F. J., Lafferty, W. J., and Maki, A. G., 1979, J. phys. Chem. Ref. Data8, 619
    • Culot, J. P., 1972. Fourth Austin Symposium on Gas Phase Molecular Structure, Austin, Texas, paper T8;Harmony, M. D., Laurie, V. W., Kuczkowski, R. L., Schwendeman, R. H., Ramsay, D. A., Lovas, F. J., Lafferty, W. J., and Maki, A. G., 1979, J. phys. Chem. Ref. Data8, 619.
    • (1972)
    • Culot, J.P.1
  • 42
    • 84859984259 scopus 로고
    • Note that systematic errors in the description of the monomer are largely removed from thermodynamic energy differences when a consistent level of theory is employed for all clusters in the QCE mixture
    • Frisch, M. J., Del Bene, J. E., Binkley, J. S., and Schaefer, H. F., II. 1986. J. chem. Phys., 84:2279 Note that systematic errors in the description of the monomer are largely removed from thermodynamic energy differences when a consistent level of theory is employed for all clusters in the QCE mixture.
    • (1986) J. chem. Phys. , vol.84 , pp. 2279
    • Frisch, M.J.1    Del Bene, J.E.2    Binkley, J.S.3    Schaefer, H.F.4


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