TUNNEX: An easy-to-use wentzel-kramers-brillouin (WKB) implementation to compute tunneling half-lives,Journal of Computational Chemistry

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TUNNEX: An easy-to-use wentzel-kramers-brillouin (WKB) implementation to compute tunneling half-lives
Journal of Computational Chemistry ( IF 3.4 ) Pub Date : 2018-10-20 , DOI: 10.1002/jcc.25711
Henrik Quanz ₁ , Peter R. Schreiner ₁

Affiliation

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.

中文翻译：

TUNNEX：一种易于使用的 gozel-kramers-brillouin (WKB) 实现，用于计算隧道半衰期

隧道实验 (TUNNEX) 是一个免费的开源程序，具有易于使用的图形用户界面，可简化 Wentzel-Kramers-Brillouin (WKB) 计算的过程。TUNNEX 面向具有计算化学基础知识的实验化学家，它提供隧道半衰期的计算、数据的可视化和图形的导出。它还提供了一个辅助工具，用于沿路径执行零点振动能量校正。该程序还可以计算沿固有反应路径的高级单点。TUNNEX 可在 https://github.com/prs-group/TUNNEX 获得。由于 WKB 近似通常高估隧道半衰期，它可用于在进行精细的动力学实验或更高级别的隧穿计算（如瞬子理论和小曲率隧穿方法）之前筛选隧穿过程。© 2018 Wiley Periodicals, Inc.

更新日期：2018-10-20

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