Density Functional Studies of Molecular Polarizabilities. 7. Anthracene and Phenanthrene

Density Functional Studies of Molecular Polarizabilities. 7. Anthracene and Phenanthrene

We report accurate Ab Initio studies of the static dipole polarizabilities of anthracene and phenanthrene. Geometries were optimized at the HF/6-311G(3d,2p) level of theory. Dipole polarizabilities were calculated at the HF/6-311++G(3d,2p) and BLYP/6-311++G(3d,2p) levels of theory, using HF/6-311G(3...

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Bibliographic Details
Main Authors: Humberto J. Soscun Machado, Alan Hinchliffe
Format: Article
Language:English
Published: MDPI AG 2000-03-01
Series:International Journal of Molecular Sciences
Subjects:
Ab Initio
Anthracene
phenanthrene
dipole polarizability
molecular geometry
density functional theory
AM1
Online Access:http://www.mdpi.com/1422-0067/1/1/8/

Internet

http://www.mdpi.com/1422-0067/1/1/8/

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