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Ab initio study of the static dipole polarizability of naphthalene

✍ Scribed by Alan Hinchliffe; Humberto J. Soscun Machado

Publisher: Elsevier Science
Year: 1993
Tongue: English
Weight: 401 KB
Volume: 214
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(93)85456-x

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✦ Synopsis

An ab initio treatment of the molecular geometry and static dipole polarizability for naphthalene in its electronic ground state is reported, using the coupled perturbative Hartree-Fock method. It is shown that the 6-31 +G and the 6-311 +G basis sets both give polarizability values that are in excellent agreement with the experimental values found from Stark spectroscopy and from measurements made in solution and in the solid state. Electron correlation was treated using the MP2 approach, and we report that these correlation effects are negligible in the polarizahility calculation when using the HF/6-31G basis set.

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