Molecular polarizabilities calculated with a modified dipole interaction
1981; Elsevier BV; Volume: 59; Issue: 3 Linguagem: Inglês
10.1016/0301-0104(81)85176-2
ISSN1873-4421
Autores Tópico(s)Advanced Chemical Physics Studies
ResumoThe point dipole interaction model for molecular polarizability recently proposed by Applequist, Carl, and Fung is modified by replacing the point dipole interaction by an interaction between smeared out dipoles. Rules are developed to indicate plausible forms for this modified interaction. The polarizabilities of a wide range of chemically different molecules can be calculated, using for each atom one polarizability independent of its chemical enviromnent. The errors are comparable to experimental uncertainty. Special care is taken to produce a model that tends to avoid infinite polarizabilities without use of cutoffs at short distances.
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