The isotope effects on a hydrogen transfer using path integral instanton method

Abstract

In our previous work, we have developed an algorithm for calculating the tunnelling splittings using path integral instanton method with the discretised imaginary time approach. Our algorithm has enabled us to take a zero temperature limit, efficiently and accurately. In this paper, we investigate the effect of isotopomers on the tunnelling splittings and semiclassical tunnelling paths of a hydrogen transfer in a model molecular system HO₂.

Keywords::

• tunnelling splitting
• proton transfer
• path integral theory
• instanton approach

Acknowledgement

A portion of the computations was performed at the Research centre for Computational Science (RCCS), Okazaki, Japan.

Notes

^1. Email: [email protected]

Additional information

Funding

This work was partially supported by the Grant-in-Aid for Scientific Research (C) [grant number 23550011] from the Japan Society for the Promotion of Science and by the Strategic Programs for Innovative Research (SPIRE), MEXT, and the Computational Materials Science Initiative (CMSI), Japan.