Bulk-phase thermodynamic properties and dielectric constant of ethanol: an ab initio quantum mechanical approach combined with a statistical model

被引：0

作者：

Pandey, Prasenjit ^{[1
,2
]}

Chakraborty, Tanmoy ^{[2
]}

Mukherjee, Asok K. ^{[3
]}

机构：

[1] Indian Assoc Cultivat Sci, Dept Phys Chem, Kolkata, India

[2] CSIR Cent Mech Engn Res Inst, Durgapur, India

[3] Digital Comp Syst, Burdwan, W Bengal, India

来源：

MOLECULAR PHYSICS | 2013年 / 111卷 / 20期

关键词：

ab initio; hydrogen bonding; thermodynamics; bulk phase; Kirkwood - Frohlich correlation factor; dielectric constant; CLUSTER EQUILIBRIUM-THEORY; FROHLICH CORRELATION FACTOR; TEMPERATURE-DEPENDENCE; LIQUID FORMAMIDE; IR-SPECTRA; METHANOL; MIXTURES; SPECTROSCOPY; ENERGIES; ALKANOLS;

D O I：

10.1080/00268976.2013.771756

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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 298K.

引用

页码：3098 / 3103

页数：6

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