Abstract
The calculated electron density distribution for orpiment, As 2S3, reveals that As-S, S-S, and A-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.
| Original language | English (US) |
|---|---|
| Pages (from-to) | 6550-6557 |
| Number of pages | 8 |
| Journal | Journal of Physical Chemistry A |
| Volume | 114 |
| Issue number | 23 |
| DOIs | |
| State | Published - Jun 17 2010 |
ASJC Scopus subject areas
- Physical and Theoretical Chemistry
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Gibbs, G. V., Wallace, A. F., Zallen, R., Downs, R. T., Ross, N. L., Cox, D. F., & Rosso, K. M. (2010). Bond paths and van der waals interactions in orpiment, As2S 3. Journal of Physical Chemistry A, 114(23), 6550-6557. https://doi.org/10.1021/jp102391a