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Ab Initio Study of the Static Dipole Polarizability of Naphthalene by Alan Hinchliffe; Humberto J. Soscun Machado is a Physics and Astronomy article available to read on EtoBox.

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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.

Who reads Ab Initio Study of the Static Dipole Polarizability of Naphthalene?

Author

Alan Hinchliffe; Humberto J. Soscun Machado

Publisher

Elsevier Science; Elsevier ; Elsevier BV (ISSN 0009-2614)

Published

1993

Language

EN

Field

Physics and Astronomy (Physical Sciences)