Calculation of orientational pair correlation factors with the interaction site formalism
- 1 May 1984
- journal article
- conference paper
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 80 (9) , 4484-4487
- https://doi.org/10.1063/1.447231
Abstract
The arrangement of the interaction site cluster series provided by the proper integral equation theory for polyatomic fluids is applied in a perturbative fashion, using solutions to the RISM equation as input, to obtain g2 factors for liquid carbon disulfide. The theoretical calculations are in good accord with experiment and simulation. The methodology appears to be rather general in its applicability and possible extensions to polar systems are described.Keywords
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