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Quantum Systems in Chemistry and Physics pp 207–216Cite as

Ab Initio Path Integral Molecular Dynamics Simulations of F 2 H − and F 2 H 3 +

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

Abstract

The quantum nature of the strong hydrogen bonds for the F2H−and F2H3 +ions and their deuterated isotopomers at the room temperature has been studied using ab initio path integral molecular dynamics (PIMD) simulations. It is found that, for both of these ions, the hydrogen-bonded H/D atoms largely fluctuate around the central position of two F atoms. The average FH/FF distances of F2H−and F2H3 +are longer than the average FD/FF distances of F2D−and F2D3 +due to the primary/secondary isotope effects, which stem from the difference of the quantum nature of H and D nuclei. These results are compared with the family of Zundel-type ions, O2H3 −, N2H5 −, O2H5 +, and N2H7 +, which have been studied previously with the same ab initio PIMD approach. A comparison is also made with the previous experimental and ab initio vibrational configuration interaction results of F2H−.

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Acknowledgments

We would like to thank Grant-in-Aid for Scientific Research and for the Priority Area by Ministry of Education, Culture, Sports, Science and Technology, Japan.

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Authors and Affiliations

  1. Quantum Chemistry Division, Graduate School of Science, Yokohama-city University, Seto 22-2, Kanazawa-ku, Yokohama, 236-0027, Japan

    K. Suzuki, H. Ishibashi & M. Tachikawa

  2. Department of Chemistry, University of Illinois at Urbana-Champaign, 600 South Mathews Avenue, Urbana, IL, 61801, USA

    K. Yagi

  3. CCSE, Japan Atomic Energy Agency (JAEA), Kashiwanoha 5-1-5, Kashiwa, Chiba, 277-8587, Japan

    M. Shiga

Authors
  1. K. Suzuki
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  2. H. Ishibashi
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  3. K. Yagi
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  4. M. Shiga
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  5. M. Tachikawa
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Corresponding author

Correspondence to M. Tachikawa .

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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Suzuki, K., Ishibashi, H., Yagi, K., Shiga, M., Tachikawa, M. (2012). Ab Initio Path Integral Molecular Dynamics Simulations of F 2 H − and F 2 H 3 + . 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_10

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