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Quantum chemistry computations of properties of acrylamide dimers

Published online by Cambridge University Press:  14 October 2014

Yi-Siang Wang ,
Yi-De Lin  and
Sheng D. Chao
Yi-Siang Wang
Affiliation:
Institute of Applied Mechanics, National Taiwan University, Taipei 10617, Taiwan
Yi-De Lin
Affiliation:
Institute of Applied Mechanics, National Taiwan University, Taipei 10617, Taiwan
Sheng D. Chao
Affiliation:
Institute of Applied Mechanics, National Taiwan University, Taipei 10617, Taiwan
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Abstract

Intermolecular interaction potentials of the acrylamide dimer in 12 equilibrium configurations have been calculated using the second-order Møller-Plesset (MP2) perturbation theory. We have employed Pople’s medium size basis sets [up to 6-311++G(3df,2p)] and Dunning’s correlation consistent basis sets (up to aug-cc-pVTZ). We have also carried out density functional theory (DFT) type calculations and compared the results with those calculated with the MP2 theory.

Keywords

organicsimulationinfrared (IR) spectroscopy
Type
Articles
Information
MRS Online Proceedings Library (OPL) , Volume 1709: Symposium WW – Materials by Design—Merging Advanced In-Situ Characterization with Predictive Simulation , 2014 , mrss14-1709-ww03-06
Copyright
Copyright © Materials Research Society 2014 

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References

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