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2015 | 13 | 1 |
Article title

Some new studies on intermolecular
interaction of C3-Ar complex

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EN
Abstracts
EN
Theoretical studies of the intermolecular potential energy surfaces (PESs), the intermolecular vibrational states and the wavefunctions for the C3-Ar complex have been performed at the CCSD(T) level with four different basis sets,. Each PES can be characterized by two symmetrical T-shaped global minimum at ɵ = 75° and ɵ = 105°, a saddle point between them at ɵ = 90°, and two collinear saddle points at ɵ = 0° and ɵ = 180°. Moreover, we also calculated the intermolecular vibrational frequencies and the average structural parameters of the ground vibrational states for the C3-Ar complex. The vdw bending and stretching frequencies are calculated to be 8.682 and 34.511 cm-1, which are in agreement with the experimental results and a more accurate result was determined for the bending mode. Studies show that the larger the basis set is used, the more accurately the results are calculated.
EN
Publisher

Journal
Year
Volume
13
Issue
1
Physical description
Dates
online
17 - 6 - 2015
received
20 - 2 - 2015
accepted
23 - 4 - 2015
Contributors
author
  • College of Mathematics and Information Science, North China University of Water Resources and Electric Power, Zhengzhou 450011, P. R. China
author
  • College of Mathematics and Information Science, North China University of Water Resources and Electric Power, Zhengzhou 450011, P. R. China
author
  • College of Mathematics and Information Science, North China University of Water Resources and Electric Power, Zhengzhou 450011, P. R. China
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Document Type
Publication order reference
Identifiers
YADDA identifier
bwmeta1.element.-psjd-doi-10_1515_chem-2015-0114
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