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Theoretical molecular dipole moment derivatives in solid HCN

✍ Scribed by Itai Panas

Publisher: Elsevier Science
Year: 1993
Tongue: English
Weight: 634 KB
Volume: 206
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(93)85556-4

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✦ Synopsis

A Hartree-Fock based self-consistent crystal field method is employed to calculate molecular dipole moment derivatives of HCN in the solid. Qualitative agreement with experiment is obtained for the changes in the stretching normal coordinates molesular dipole moment derivatives, when going from the gas phase to the solid. The molecular polarizabilities are calculated. The latter are translated into the bigh&equency contributions to the dielectric constants. Qualitative agreement with experiment is again obtained. Intra-molecular geometry optimization is performed and an elongation of the C-H bond by 0.01 A is obtained. The lattice energy is decomposed into purely electrostatic, Pauli repulsion and dispersion interaction contributions.

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