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 |
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ASJC Scopus subject areas
- Physical and Theoretical Chemistry
Cite this
Bond paths and van der waals interactions in orpiment, As2S 3. / Gibbs, G. V.; Wallace, A. F.; Zallen, R.; Downs, Robert T; Ross, N. L.; Cox, D. F.; Rosso, K. M.
In: Journal of Physical Chemistry A, Vol. 114, No. 23, 17.06.2010, p. 6550-6557.Research output: Contribution to journal › Article
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TY - JOUR
T1 - Bond paths and van der waals interactions in orpiment, As2S 3
AU - Gibbs, G. V.
AU - Wallace, A. F.
AU - Zallen, R.
AU - Downs, Robert T
AU - Ross, N. L.
AU - Cox, D. F.
AU - Rosso, K. M.
PY - 2010/6/17
Y1 - 2010/6/17
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=77953369893&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=77953369893&partnerID=8YFLogxK
U2 - 10.1021/jp102391a
DO - 10.1021/jp102391a
M3 - Article
C2 - 20499911
AN - SCOPUS:77953369893
VL - 114
SP - 6550
EP - 6557
JO - Journal of Physical Chemistry A
JF - Journal of Physical Chemistry A
SN - 1089-5639
IS - 23
ER -