Bulk-phase thermodynamic properties and dielectric constant of ethanol: an ab initio quantum mechanical approach combined with a statistical model
IR@CMERI: CSIR- Central Mechanical Engineering Research Institute (CMERI), Durgapur
View Archive Info| Field | Value | |
| Title |
Bulk-phase thermodynamic properties and dielectric constant of ethanol: an ab initio quantum mechanical approach combined with a statistical model
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| Creator |
Pandey, Prasenjit
Chakraborty, Tanmoy Mukherjee, Asok K. |
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| Subject |
Chemistry
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| Description |
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.
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| Publisher |
Taylor & Francis
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| Date |
2013
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| Type |
Article
PeerReviewed |
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| Identifier |
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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| Relation |
http://cmeri.csircentral.net/289/
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