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Molecular and Atomic Polarizabilities: Thole's Model Revisited

Piet Th. van Duijnen* and Marcel Swart

Department of Chemistry (OMAC), University of Groningen, Nijenborgh 4, 9747 AG Groningen, The Netherlands

J. Phys. Chem. A, 1998, 102 (14), pp 2399–2407

DOI: 10.1021/jp980221f

Publication Date (Web): March 12, 1998

Corresponding author. E-mail address: ptvd@chem.rug.nl. Telephone: (+31)(0)50-3634373. Fax: (+31)(0)50-3634296

Abstract

Thole's modified dipole interaction model for constructing molecular polarizabilities from effective, isotropic atomic polarizabilities is reviewed and extended. We report effective atomic polarizabilities for H, C, N, O, S, and the halogen atoms, independent of their chemical environment. They are obtained by fitting the model both to experimental and calculated molecular polarizabilities, the latter to enable one to model ab initio polarizabilities for various basis sets.

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Published In Issue April 02, 1998
Received November 14, 1997
Revised January 19, 1998

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Article

Molecular and Atomic Polarizabilities: Thole's Model Revisited

Abstract

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SciFinder Links

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Recommend & Share

Related Content

Development and Testing of the OPLS All-Atom Force Field on Conformational Energetics and Properties of Organic Liquids

Ab Initio Atomic Polarizability Tensors for Organic Molecules

Fluctuating Charge, Polarizable Dipole, and Combined Models: Parameterization from ab Initio Quantum Chemistry

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