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  1. 1 Open Chemistry

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  1. 1 2015

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  1. 1 Wang H.

  2. 1 Zhao A.

  3. 1 Zheng R.

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Some new studies on intermolecular interaction of C3-Ar complex

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Zhao A., Wang H., Zheng R.
Open Chemistry
|
2015
|
vol. 13
|
issue 1
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.
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