Bond Paths and van der Waals Interactions in Orpiment, As2S3

The calculated electron density distribution for orpiment, As2S3, reveals that As−S, S−S, and As−As bond paths are associated with the experimental interlayer directed bonded interactions detected in a combined infrared and Raman study. The successful modeling of the infrared- and Raman-determined i...

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Bibliographic Details
Published inThe journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Vol. 114; no. 23; pp. 6550 - 6557
Main Authors Gibbs, G. V, Wallace, A. F, Zallen, R, Downs, R. T, Ross, N. L, Cox, D. F, Rosso, K. M
Format Journal Article
LanguageEnglish
Published United States American Chemical Society 17.06.2010
Subjects
A: Molecular Structure, Quantum Chemistry, General Theory
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Summary:The calculated electron density distribution for orpiment, As2S3, reveals that As−S, S−S, and As−As bond paths are associated with the experimental interlayer directed bonded interactions detected in a combined infrared and Raman study. The successful modeling of the infrared- and Raman-determined interlayer bonded interactions together with bond paths and the structuralization of a variety of inorganic molecules in terms of “key-lock” bond path mainstays support the argument that van der Waals forces in inorganic molecular crystals are directional.
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content type line 23
ISSN:1089-5639
1520-5215
DOI:10.1021/jp102391a