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Intermolecular Potentials of the Carbon Tetrachloride and Trifluoromethane Dimers Calculated with Density Functional Theory

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Quantum Systems in Chemistry and Physics

Part of the book series: Progress in Theoretical Chemistry and Physics ((PTCP,volume 26))

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Abstract

We have calculated the interaction potentials of the carbon tetrachloride and trifluoromethane dimers for 12 and 14 conformers, respectively, using the density functional theory (DFT) with 80 density functionals chosen from the combinations of eight exchange and ten correlation functionals. While the performance of an exchange functional is related to the large reduced density gradient of the exchange enhancement factor, the correlation energy is determined by the low-density behavior of a correlation enhancement factor. Our calculations demonstrate that the correlation counterpart plays an equally important role as the exchange functional in determining the van der Waals interactions of the carbon tetrachloride and trifluoromethane dimers. These observations can be utilized to better understand the seemingly unsystematic DFT interaction potentials for weakly bound systems.

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Acknowledgments

This work was supported by CQSE (10R80914) of the National Taiwan University. We acknowledge the Industrial Technology Research Institute, Biomedical Technology and Device Research Labs, and National Center for High-Performance Computing (NCHC) for providing computing resources.

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Authors and Affiliations

  1. Industrial Technology Research Institute, Biomedical Technology and Device Research Labs, HsinChu, 310, Taiwan, Republic of China

    Arvin Huang-Te Li & Yio-Wha Shau

  2. Institute of Applied Mechanics, National Taiwan University, Taipei, 106, Taiwan, Republic of China

    Sheng D. Chao & Yio-Wha Shau

Authors
  1. Arvin Huang-Te Li
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  2. Sheng D. Chao
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  3. Yio-Wha Shau
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Corresponding author

Correspondence to Arvin Huang-Te Li .

Editor information

Editors and Affiliations

  1. , Division of Mathem. and Physical Science, Kanazawa University, Kanazawa, 920-1192, Japan

    Kiyoshi Nishikawa

  2. Laboratoire de Chimie Physique, rue Pierre et Marie Curie 11, Paris, 75005, France

    Jean Maruani

  3. Dept. Quantum Chemistry, Uppsala University, Uppsala, Sweden

    Erkki J. Brändas

  4. Inst. Matemáticas y Física, Fundamental (IMAFF), CSIC Madrid, C/ Serrano 123, Madrid, 28006, Spain

    Gerardo Delgado-Barrio

  5. Dept. Chemistry, Michigan State University, Chemistry Building, East Lansing, 48824, Michigan, USA

    Piotr Piecuch

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© 2012 Springer Science+Business Media Dordrecht

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Li, A.HT., Chao, S.D., Shau, YW. (2012). Intermolecular Potentials of the Carbon Tetrachloride and Trifluoromethane Dimers Calculated with Density Functional Theory. In: Nishikawa, K., Maruani, J., Brändas, E., Delgado-Barrio, G., Piecuch, P. (eds) Quantum Systems in Chemistry and Physics. Progress in Theoretical Chemistry and Physics, vol 26. Springer, Dordrecht. https://doi.org/10.1007/978-94-007-5297-9_15

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