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Ab initio calculations of the structural, energetic and vibrational properties of some hydrogen bonded and van der Waals dimers. Part 2. Sulphur dioxide

✍ Scribed by L.M. Nxumalo; T.A. Ford

Publisher: Elsevier Science
Year: 1995
Tongue: English
Weight: 794 KB
Volume: 51
Category: Article
ISSN: 1386-1425
DOI: 10.1016/0584-8539(95)01423-r

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✦ Synopsis

The structures of a number of possible dimers of sulphur dioxide have been optimized by means of a series of ab initio molecular orbital calculations. The relative interaction energies and the numbers of negative eigenvalues of each model computed as part of the vibrational analysis have enabled us to narrow down the number of possibilities for the identity of the most probable dimer structure. The infrared spectra of the preferred dimers have been predicted, and the results will be used as an aid in the analysis and interpretation of the spectra of sulphur dioxide trapped in nitrogen and argon matrices at cryogenic temperatures, to be reported in a forthcoming paper.

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