Khemiri Noura, Messaoudi Sabri, Abderrabba Manef, Spighi Gloria, Gaveau Marc-André, Briant Marc, Soep Benoît, Mestdagh Jean-Michel, Hochlaf Majdi, Poisson Lionel
†Laboratoire Matériaux, Molécules et Applications, Institut Préparatoire aux Etudes Scientifiques et Techniques, La Marsa, Université de Carthage, Carthage, Tunisie.
‡CEA, CNRS, IRAMIS/LIDyL/Laboratoire Francis Perrin URA2453, CEA Saclay, 91191 Gif-sur-Yvette, France.
J Phys Chem A. 2015 Jun 11;119(23):6148-54. doi: 10.1021/acs.jpca.5b02706. Epub 2015 Apr 13.
We report on the single photoionization of jet-cooled benzophenone using a tunable source of VUV synchrotron radiation coupled with a photoion/photoelectron coincidence acquisition device. The assignment and the interpretation of the spectra are based on a characterization by ab initio and density functional theory calculations of the geometry and of the electronic states of the cation. The absence of structures in the slow photoelectron spectrum is explained by a congestion of the spectrum due to the dense vibrational progressions of the very low frequency torsional mode in the cation either in pure form or in combination bands. Also a high density of electronic states has been found in the cation. Presently, we estimate the experimental adiabatic and vertical ionization energy of benzophenone at 8.80 ± 0.01 and 8.878 ± 0.005 eV, respectively. The ionization energy as well as the energies of the excited states are compared to the calculated ones.
我们报道了使用可调谐真空紫外同步辐射源与光离子/光电子符合采集装置相结合，对喷射冷却的二苯甲酮进行单光子电离的研究。光谱的归属和解释基于对阳离子的几何结构和电子态进行的从头算和密度泛函理论计算的表征。慢光电子能谱中没有结构，这是由于阳离子中极低频扭转模式的密集振动进展，无论是以纯形式还是在组合带中，导致光谱拥挤。此外，在阳离子中还发现了高密度的电子态。目前，我们估计二苯甲酮的实验绝热电离能和垂直电离能分别为8.80±0.01 eV和8.878±0.005 eV。将电离能以及激发态的能量与计算值进行了比较。
