Richardi, J. and Fries, P. H. and Krienke, H. (1998) Liquid properties of tetrahydrofuran and methylene chloride via the molecular hypernetted chain approximation. JOURNAL OF PHYSICAL CHEMISTRY B, 102 (26). pp. 5196-5201. ISSN 1089-5647
Full text not available from this repository.Abstract
Each molecule is modeled by a set of Lennard-Jones sites carrying partial electric charges and by a point polarizability tenser. The induced dipole created in a polarizable molecule by the local electric field due to the partial charges and to the induced dipoles on the surrounding particles is approximated using a general self-consistent mean-field method. The calculated internal excess energies, dielectric constants, and Kirkwood factors are in overall good agreement with experiment. The structure of both liquids is characterized by many dominant bimolecular configurations, correlated to the relative strengths of the Lennard-Jones and electrostatic intermolecular potentials.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | INTEGRAL-EQUATION; MODEL |
| Subjects: | 500 Science > 540 Chemistry & allied sciences |
| Divisions: | Chemistry and Pharmacy > Institut für Physikalische und Theoretische Chemie |
| Depositing User: | Dr. Gernot Deinzer |
| Date Deposited: | 24 Feb 2023 06:28 |
| Last Modified: | 24 Feb 2023 06:28 |
| URI: | https://pred.uni-regensburg.de/id/eprint/49729 |
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