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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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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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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DOI: https://doi.org/10.1007/978-94-007-5297-9_10
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