Title

Influence of Electron Correlation Effects on Calculated Properties and Vibrational Spectra of FF...NH3 and FCl...NH3 charge transfer complexes

Document Type

Article

Journal/Book Title

Journal of Molecular Structure

Publication Date

1996

Publisher

Elsevier

Volume

379

Issue

1-3

First Page

343

Last Page

351

DOI

10.1016/0022-2860(95)09109-2

Abstract

Ab initio calculations have been performed to investigate the molecular structure and vibrational spectra of FF ⋯ NH3 and FCl ⋯ NH3 charge transfer complexes. The two dimensional potential energy surface , where X = F, Cl, is obtained by using 6–31G∗∗ and 6–311G∗∗ basis sets at the SCF level. The correlation effects are investigated at the MP2 level. The coefficients of the potential energy surface are obtained by an analytical fit to a polynomial expansion up to the fourth or sixth orders. The stretching vibrations deduced from are calculated by means of a variational treatment including a convergence study. It is shown that electron correlation effects must be taken into account to provide reliable stretching vibrations. The results are finally compared with the available experimental data.

Comments

http://www.sciencedirect.com/science/article/pii/0022286095091092

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Published by Elsevier in Journal of Molecular Structure.

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