Electric Polarization of Dilute Polar Solutions: Revised Treatment for Arbitrary Shaped Molecules

Journal of Physical Chemistry A

Volumn 107, Issue 38, 2003, Pages 7561-7566

  Vlassiouk, Ivan ^a   Smirnov, Sergei ^a  

^a NEW MEXICO STATE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ELECTRIC POLARIZATION;

APPROXIMATION THEORY; CHARGE TRANSFER; ELECTRIC FIELDS; FLUORESCENCE; PERMITTIVITY; POTENTIAL ENERGY; REFRACTIVE INDEX;

MOLECULAR DYNAMICS;

EID: 0141890774     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp034095d     Document Type: Article

References (14)

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3. Liptay W. Dipole Moments and Polarizabilities of Molecules in Excited Electronic States. In Excited States; Lim, E. C., Ed; Academic Press: New York, 1974; Vol. I, p 129.
4. Smirnov, S. N.; Braun, C. L. J. Phys. Chem. 1994, 98, 1953-1961.
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10. The longitudinal axis 2a is usually easier to identify as the moleculels length, i.e., the distance between the remote atoms plus their van der Waals radii. The equatorial axis, 2b, can then be calculated from the van der Waals molecular volume, V = 4πab2/3, the value for which is usually available from molecular modeling software packages, such as HyperChem, Spartan, or Gaussian. Alternatively, for planar conjugated molecules, the shortest semiaxis can be taken c = 2.0 Å and the b value calculated, based on a and c, from the volume: V = 4πabc/3.
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14. Smirnov, S. N.; Liddell, P. A.; Vlassiouk, I. N.; Teslja, A.; Kuciauskas, D.; Braun, C. L.; Moore, A. L.; Moore, T. A.; Gust, D. J. Phys. Chem. 2003, 7567.