Density Functional Studies of Molecular Polarizabilities. 10. Fulvenes and Fulvalenes

Density Functional Studies of Molecular Polarizabilities. 10. Fulvenes and Fulvalenes

We report accurate Ab Initio Hartree Fock (HF) and Density Functional Theory (DFT) studies of the static dipole polarizabilities and first hyperpolarizabilities of the [n] fulvene and the [n,m] fulvalene series of molecules (with n, m = 3,5,7). Calculations are also reported for the parent cycloalke...

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Bibliographic Details
Main Authors: Humberto J. Soscún Machado, Alan Hinchliffe
Format: Article
Language:English
Published: MDPI AG 2000-09-01
Series:International Journal of Molecular Sciences
Subjects:
Ab Initio
dipole polarizability
dipole hyperpolarizability
molecular geometry
density functional theory
fulvenes
fulvalenes
cyclopropene
cyclopentadiene
cycloheptatriene
Online Access:http://www.mdpi.com/1422-0067/1/3/39/

Internet

http://www.mdpi.com/1422-0067/1/3/39/

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