气相和液相中非极性芳香分子的光发射。

Photoemission from non-polar aromatic molecules in the gas and liquid phase.

作者信息

Longetti L, Randulová M, Ojeda J, Mewes L, Miseikis L, Grilj J, Sanchez-Gonzalez A, Witting T, Siegel T, Diveki Z, van Mourik F, Chapman R, Cacho C, Yap S, Tisch J W G, Springate E, Marangos J P, Slavíček P, Arrell C A, Chergui M

机构信息

Laboratory of Ultrafast Spectroscopy and the Lausanne Centre for Ultrafast Science, ISIC, Ecole Polytechnique Fédérale de Lausanne, CH-1015 Lausanne, Switzerland.

Department of Physical Chemistry, University of Chemistry and Technology, Prague, Technická 5, Prague 6, 166 28, Czech Republic.

出版信息

Phys Chem Chem Phys. 2020 Feb 19;22(7):3965-3974. doi: 10.1039/c9cp06799j.

DOI:10.1039/c9cp06799j

PMID:32022040

Abstract

The photoelectron spectra of both liquid and gas phase aromatic molecules are reported. The spectra were obtained using a 34.1 eV source produced by high harmonic generation and analysed with the help of high-level ab initio simulations using the reflection principle combined with path integral molecular dynamics simulations accounting for nuclear quantum effects for the gas phase. We demonstrate the suitability of three trimethylbenzenes (1,3,5-trimethylbenzene, 1,2,3-trimethylbenzene and 1,2,4-trimethylbenzene) as a solvent for liquid photoelectron spectroscopy of solute species. We also discuss the electrokinetic charging of a non-polar liquid jet.

摘要

报道了液相和气相芳香族分子的光电子能谱。这些能谱是使用高谐波产生的34.1 eV光源获得的，并借助高级从头算模拟进行分析，该模拟使用反射原理结合路径积分分子动力学模拟，以考虑气相中的核量子效应。我们证明了三种三甲苯（1,3,5-三甲苯、1,2,3-三甲苯和1,2,4-三甲苯）作为溶质物种液体光电子能谱溶剂的适用性。我们还讨论了非极性液体射流的电动充电。