通讯：关于CH自由基的第一电离阈值

Communication: On the first ionization threshold of the CH radical.

作者信息

Gans B, Garcia G A, Holzmeier F, Krüger J, Röder A, Lopes A, Fittschen C, Loison J-C, Alcaraz C

机构信息

Institut des Sciences Moléculaires d'Orsay (ISMO), CNRS, Univ. Paris-Sud, Université Paris-Saclay, F-91405 Orsay, France.

Synchrotron SOLEIL, L'Orme des Merisiers, Saint Aubin BP 48, F-91192 Gif sur Yvette Cedex, France.

出版信息

J Chem Phys. 2017 Jan 7;146(1):011101. doi: 10.1063/1.4973383.

DOI:10.1063/1.4973383

PMID:28063431

Abstract

The slow photoelectron spectrum of the ethynyl radical has been recorded for the first time by using the DESIRS beamline of the SOLEIL synchrotron facility. Ethynyl was generated using a microwave discharge flow tube. The observation of the XΠ3←XΣ+2 transition allowed the first direct measurement of the adiabatic ionization threshold of this radical (E = 11.641(5) eV). The experimental results are supported by ab initio calculations. Our preliminary investigation of the cationic ground state potential energy surfaces predicts a non-negligible Renner-Teller effect which has not been discussed previously.

摘要

利用SOLEIL同步加速器装置的DESIRS光束线首次记录了乙炔基的慢光电子能谱。乙炔基是通过微波放电流动管产生的。对XΠ3←XΣ+2跃迁的观测使得首次直接测量了该自由基的绝热电离阈值（E = 11.641(5) eV）。实验结果得到了从头算计算的支持。我们对阳离子基态势能面的初步研究预测了一个不可忽略的伦纳-泰勒效应，这一点此前尚未被讨论过。