Combined Experimental and Theoretical Study on Photoionization Cross Sections of Benzonitrile and o/m/p-Cyanotoluene
Abstract
Toluene is one of the most abundant aromatic compounds in the atmosphere of Titan, and CN group has been regarded as an indicator for observing aromatic compounds in interstellar medium due to the large dipole moments resulted from the CN substituents. In the present work, the photoionization cross-sections (PICS) of benzonitrile and o/m/p-cyanotoluene, which are the products of CN + toluene were obtained at the photon energy ranging from ionization threshold to 14 eV combining experimental and theoretical methods. The synchrotron vacuum ultraviolet photoionization mass spectrometry (SVUV-PIMS) was employed, and theoretical calculations based on the frozen-core Hartree-Fock approximation and Franck-Condon simulations were carried out to cross-verify the measurements. In addition, the generalized charge decomposition analysis was used to investigate the characteristics of ionized molecular orbitals. Our results are valuable for quantifying these key species (especially by the SVUV-PIMS technique) and estimating related parameters such as dissociation rates in interstellar space.
Authors 7
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Jiabin Huang corresponding
University of Science and Technology of China
Affiliation as printed
USTC
Hefei National Laboratory for Physical Sciences at the Microscale, University of Science and Technology of China, Hefei, Anhui, 230026, P. R. China
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Affiliation as printed
Chair of Technical Thermodynamics, RWTH Aachen University, 52062 Aachen, Germany
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University of Science and Technology of China · National Synchrotron Radiation Laboratory
Affiliation as printed
Hefei National Laboratory for Physical Sciences at the Microscale, University of Science and Technology of China, Hefei, Anhui, 230026, P. R. China
National Synchrotron Radiation Laboratory, University of Science and Technology of China, Hefei, Anhui, 230029, P. R. China
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University of Science and Technology of China
Affiliation as printed
Hefei National Laboratory for Physical Sciences at the Microscale, University of Science and Technology of China, Hefei, Anhui, 230026, P. R. China
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Affiliation as printed
Key Laboratory for Microstructural Material Physics of Hebei Province, School of Science, Yanshan University, Qinhuangdao 066004, P. R. China
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University of Science and Technology of China · National Synchrotron Radiation Laboratory
Affiliation as printed
National Synchrotron Radiation Laboratory, University of Science and Technology of China, Hefei, Anhui, 230029, P. R. China
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University of Science and Technology of China
Affiliation as printed
Hefei National Laboratory for Physical Sciences at the Microscale, University of Science and Technology of China, Hefei, Anhui, 230026, P. R. China
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