Jump to main content
Jump to site search

Issue 2, 2017
Previous Article Next Article

Full- and reduced-dimensionality instanton calculations of the tunnelling splitting in the formic acid dimer

Author affiliations

Abstract

The ring-polymer instanton approach is applied to compute the ground-state tunnelling splitting of four isotopomers of the formic acid dimer using the accurate PES of Qu and Bowman [Phys. Chem. Chem. Phys., 2016, 18, 24835]. As well as performing the calculations in full dimensionality, we apply a reduced-dimensionality approach to study how the results converge as successively more degrees of freedom are included. The instanton approximation compares well to exact quantum results where they are available but shows that nearly all the modes are required to quantitatively obtain the tunnelling splitting. The full-dimensional instanton calculation reproduces the experimental results, with an error of only about 20 percent.

Graphical abstract: Full- and reduced-dimensionality instanton calculations of the tunnelling splitting in the formic acid dimer

Back to tab navigation

Article information


Submitted
15 Nov 2016
Accepted
06 Dec 2016
First published
08 Dec 2016

Phys. Chem. Chem. Phys., 2017,19, 966-970
Article type
Communication

Full- and reduced-dimensionality instanton calculations of the tunnelling splitting in the formic acid dimer

J. O. Richardson, Phys. Chem. Chem. Phys., 2017, 19, 966
DOI: 10.1039/C6CP07808G

Social activity

Search articles by author

Spotlight

Advertisements