Pandey, Prasenjit and Chakraborty, Tanmoy and Mukherjee, Asok K. (2013) Bulk-phase thermodynamic properties and dielectric constant of ethanol: an ab initio quantum mechanical approach combined with a statistical model. Molecular Physics, 111 (20). pp. 3098-3103.

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Abstract

Ab initio theory at the HF/6-311G(d,p) level has been used to compute the hydrogen bonding thermodynamics in bulk liquid ethanol. Inter-cluster hydrogen bonding is assumed to mimic the H-bonding in bulk ethanol. Rotation of the clusters has been neglected, but translational and vibrational motions are taken into account for calculating bulk thermodynamic parameters. Results are well in agreement with an earlier report [J. Chem. Phys. 116, 4212 (2002)]. For a more accurate dipole moment of monomer, MP2/6-311++G(d,p) calculation was done. Use of the computed thermodynamic data in a statistical model yields the Kirkwood-Frohlich correlation factor and the dielectric constant of ethanol (21.0) close to the experimental value, 24.3 at 298 K.

Item Type:	Article
Subjects:	Chemistry
Depositing User:	Dr. Sarita Ghosh
Date Deposited:	21 Sep 2016 07:24
Last Modified:	21 Sep 2016 07:24
URI:	http://cmeri.csircentral.net/id/eprint/289

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