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Please use this identifier to cite or link to this item: http://dspace.library.iitb.ac.in/jspui/handle/10054/8714

Title: SSOZ-HNC AND SSOZ-PY INTEGRAL-EQUATION STUDIES OF THE STRUCTURE OF 3-SITE POLAR FLUIDS
Authors: MADHUSOODANAN, M
BABU, CS
TEMBE, BL
Keywords: liquid carbon-disulfide
extended rism equation
x-ray-diffraction
molecular liquids
computer-simulation
n-butane
acetonitrile
model
tetrachloride
diselenide
Issue Date: 1993
Publisher: INDIAN ACADEMY SCIENCES
Citation: PROCEEDINGS OF THE INDIAN ACADEMY OF SCIENCES-CHEMICAL SCIENCES, 105(1), 31-45
Abstract: Structure factors and site-site distribution functions for models of liquid carbon disulphide (CS2) and acetonitrile (CH3CN) are obtained by using the site-site Ornstein-Zernike (SSOZ) integral equation with the Percus-Yevick (PY) and the hypernetted chain (HNC) closures. The calculated structure factors are found to be in good agreement with the neutron and X-ray diffraction data as well as with the simulation data. The site charges have a significant effect on the distribution functions but not on the structure factors of both the systems. There is very good qualitative agreement between the calculated distribution functions and the results from computer simulations. Distinctive shoulders found in the simulation results for the first peaks of the C-N and CH3-CH3 distribution functions are enhanced in the calculations using the integral equations.
URI: http://dspace.library.iitb.ac.in/xmlui/handle/10054/8714
http://hdl.handle.net/10054/8714
ISSN: 0253-4134
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