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Original Research ARTICLE Provisionally accepted The full-text will be published soon. Notify me

Front. Chem. | doi: 10.3389/fchem.2019.00676

Double Proton Transfer in the Dimer of Formic Acid: An Efficient Quantum Mechanical Scheme

  • 1Institute of Chemistry (CAS), China

Double proton transfer plays an important role in biology and chemistry, such as DNA base pairs, proteins and molecular clusters, and the direct information about these processes can be obtained from tunneling splittings. Carboxylic acid dimers are prototypes for multiple proton transfer, in which the formic acid dimer is the simplest one. Here, we present efficient quantum dynamics calculations of ground-state and fundamental excitation tunneling splittings in the formic acid dimer. These are achieved with a multidimensional scheme developed by us, in which the saddle-point normal coordinates are chosen, the basis functions are customized for the proton transfer process, and the preconditioned inexact spectral transform method is used to solve the resultant eigenvalue problem. Our computational results are in excellent agreement with the most recent experiments [Angew. Chem. Int. Ed. 2019, 58, 859; J.Chem.Phys., 2017,146,244306].

Keywords: Tunneling splitting, Proton transfer, quantum dynamics, formic acid dimer, Normal coordinates

Received: 19 Jul 2019; Accepted: 30 Sep 2019.

Copyright: © 2019 Liu, Cao and Bian. This is an open-access article distributed under the terms of the Creative Commons Attribution License (CC BY). The use, distribution or reproduction in other forums is permitted, provided the original author(s) and the copyright owner(s) are credited and that the original publication in this journal is cited, in accordance with accepted academic practice. No use, distribution or reproduction is permitted which does not comply with these terms.

* Correspondence: Prof. Wensheng Bian, Institute of Chemistry (CAS), Beijing, 100190, Beijing Municipality, China, bian@iccas.ac.cn