Premium
TUNNEX: An easy‐to‐use wentzel‐kramers‐brillouin (WKB) implementation to compute tunneling half‐lives
Author(s) -
Quanz Henrik,
Schreiner Peter R.
Publication year - 2019
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.25711
Subject(s) - wkb approximation , quantum tunnelling , brillouin zone , quantum mechanics , physics
Tunneling in experiments (TUNNEX) is a free open-source program with an easy-to-use graphical user interface to simplify the process of Wentzel-Kramers-Brillouin (WKB) computations. TUNNEX aims at experimental chemists with basic knowledge of computational chemistry, and it offers the computation of tunneling half-lives, visualization of data, and exporting of graphs. It also provides a helper tool for executing the zero-point vibrational energy correction along the path. The program also enables computing high-level single points along the intrinsic reaction path. TUNNEX is available at https://github.com/prs-group/TUNNEX. As the WKB approximation usually overestimates tunneling half-lives, it can be used to screen tunneling processes before proceeding with elaborate kinetic experiments or higher-level tunneling computations such as instanton theory and small curvature tunneling approaches. © 2018 Wiley Periodicals, Inc.