Work

Combined Experimental and Theoretical Study on Photoionization Cross Sections of Benzonitrile and o/m/p-Cyanotoluene

Year: 2021

Type: preprint

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.

Source: ChemRxiv

DOI: 10.26434/chemrxiv.14676096

Authors: Jiabin Huang, Can Huang, Xiaoqing Wu, Qifeng Hou, Guangjun Tian, Jiuzhong Yang, Feng Zhang

Institutions: University of Science and Technology of China, RWTH Aachen University, National Synchrotron Radiation Laboratory, Yanshan University

Language: English

Topic: Advanced Chemical Physics Studies

Subfield: Atomic and Molecular Physics, and Optics

Field: Physics and Astronomy

Domain: Physical Sciences

Open Access status: green

Funders: Chinese Universities Scientific Fund, National Key Research and Development Program of China

OpenAlex ID: W4237784849

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