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Anomalous symmetries of the rovibrational states of HO2: Consequences of a conical intersection
We show that the geometric phase arising from a conical intersection of the lowest potential energy surfaces of HO2 causes its bending vibrational wave functions to be double-valued, which enables the...
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Erratum: Spectral patterns and dynamical bifurcation analysis of highly excited vibrational spectra [J. Chem. Phys. 102, 4340 (1995)]

Comment on the accuracy of Wertheim's theory of associating fluids

J. Chem. Phys. 103, 3868 (1995); doi:10.1063/1.470036

Issue Date: 1 September 1995

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Erich A. Müller and Keith E. Gubbins
School of Chemical Engineering, Cornell University, Ithaca, New York 14853

Dimitrios M. Tsangaris and Juan J. de Pablo
Department of Chemical Engineering, University of Wisconsin, Madison, Wisconsin 53706
The results of recently developed Monte Carlo methods for simulation of strongly associating fluids show an apparent disagreement with Wertheim's theory of associating fluids. In this comment we show that the disagreement observed arises largely from approximations used for the reference-fluid pair distribution function required by the theory. ©1995 American Institute of Physics.
History: Received 8 March 1995; accepted 25 May 1995
Permalink: http://link.aip.org/link/?JCPSA6/103/3868/1
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KEYWORDS and PACS

Keywords
PACS
  • 34.20.Gj
    Atomic and molecular collision processes and interactions Interatomic and intermolecular potentials and forces, potential energy surfaces for collisions Intermolecular and atommolecule potentials and forces
  • 61.25.Em
    Structure of solids and liquids; crystallography Studies of specific liquid structures Molecular liquids
  • YEAR: 1995

PUBLICATION DATA

ISSN:
0021-9606 (print)   1089-7690 (online)
Publisher:
AIP is a member of CrossRef AIP

REFERENCES (10)
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  1. D. M. Tsangaris and J. J. de Pablo, J. Chem. Phys. 101, 1477 (1994).
  2. J. K. Johnson, A. Z. Panagiotopoulos, and K. E. Gubbins, Mol. Phys. 81, 717 (1994).
  3. N. A. Busch, M. S. Wertheim, Y. C. Chiew, and M. L. Yarmush, J. Chem. Phys. 101, 3147 (1994).
  4. M. S. Wertheim, J. Stat. Phys. 35, 19, 35 (1984);
    5. 42, 459, 477 (1986).
  5. J. K. Johnson and K. E. Gubbins, Mol. Phys. 77, 1033 (1992).
  6. M. S. Wertheim, J. Chem. Phys. 87, 7323 (1987).
  7. E. A. Müller and K. E. Gubbins, Mol. Phys. 80, 957 (1993).
  8. G. Stell and Y. Zhou, Fluid Phase Equilib. 79, 1 (1992).
  9. S. Phan and M. L. Rosinberg (personal communication).
  10. C. Grayce and J. J. de Pablo, J. Chem. Phys. 101, 6013 (1994).

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