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An Ab Initio Study of the Equilibrium Geometry and Electric Polarizability of Polyethylene, Polysilane, Polyacetylene and Polysilylene Model Compounds

✍ Scribed by J. Delhalle; B. Champagne; M. Dory; J. G. Fripiat; J. M. André


Book ID
101764229
Publisher
Wiley (John Wiley & Sons)
Year
2010
Weight
296 KB
Volume
98
Category
Article
ISSN
0037-9646

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Ab initio molecular orbital calculations have been performed on the ground electronic states of BeF\*, MgFz and CaF,. Minimum energy geometries and vibrational frequencies were calculated at the Hartree-Fock (HF) level using analytical derivative methods. Some account was taken of electron correlati