Optimized structures of the stationary points on the potential energy surface of the dissociation of the CH3OH˙+ cation
收藏资源简介:
This Zip file contains the optimized stationary points structures of the potential energy surface (PES) for the dissociation of the CH3OH˙+ cation. The PES has been published in our paper “Fragmentation of interstellar methanol by collisions with He˙<sup>+</sup>: an experimental and computational study” (<em><strong>Phys. Chem. Chem. Phys.</strong></em>, 2022, <strong>24</strong>, 22437-22452), that can be found in https://doi.org/10.1039/D2CP02458F . All calculations have been performed with Gaussian 09, Revision D.01 and the structures were optimized at ωB97X-D/aug-cc-pVTZ level of theory.
本压缩包包含CH3OH˙+阳离子解离过程的势能面(Potential Energy Surface,PES)的优化驻点结构。该势能面已发表于我们的论文《与He˙+碰撞导致星际甲醇碎裂:实验与计算研究》(*Phys. Chem. Chem. Phys.*,2022,24,22437-22452),可通过链接https://doi.org/10.1039/D2CP02458F获取。所有计算均使用Gaussian 09 Revision D.01程序完成,结构优化采用ωB97X-D/aug-cc-pVTZ理论级别。



