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Polarizability of nonpolar atoms and molecules in a medium

✍ Scribed by V. P. Kobelev; E. Yu. Kharlamova

Book ID
112426457
Publisher
Springer
Year
1988
Tongue
English
Weight
325 KB
Volume
31
Category
Article
ISSN
1573-9228

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πŸ“œ SIMILAR VOLUMES

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## Abstract We report here the results for an ab initio approach to obtain the parameters needed for molecular simulations using a polarizable force field. These parameters consist of the atomic charges, polarizabilities, and radii. The former two are readily obtained using methods reported previou

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Distributed atom-atom multipolar polarizabilities have been calculated at the coupled perturbed Hartree-Fock (CPHF) level, using Bader's topological theory to partition the molecular charge density into atomic domains. The proposed scheme applies without difficulty to molecules of arbitrary shape an