Quantum-chemical ab initio investigation of the vibrational spectrum of halon 1113 and its anharmonic force field: A joint experimental and computational approach

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• 作者：Nicola Tasinato^a ; ^{tasinato@unive.it} ; Andrea Pietropolli Charmet^a ; Paolo Stoppa^a ; Santi Giorgianni^a ; Alberto Gambi^b
• 关键词：Chlorotrifluoroethene ; Ab initio calculations ; Anharmonic force field ; Vibrational perturbation theory ; Vibrational spectroscopy ; Absorption cross sections
• 刊名：Chemical Physics
• 出版年：2012
• 期刊代码：18_03010104
• 类别：ch
• 出版时间：13 March, 2012
• 卷：397
• 期：Complete
• 页码：55-64
• 文件大小：581 K

摘要

Halon 1113 (chlorotrifluoroethene), used in the synthesis of fluorocarbon-based polymers, has been recently detected in the atmosphere and it is a potential source of chlorine atoms. In this work, the vibrational properties of chlorotrifluoroethene are studied in the 125-5000 cm^鈭? region by coupling Fourier-transform infrared spectroscopy and high-level ab initio calculations. The vibrational analysis is performed over the whole spectral range and band intensities are obtained in the range 400-3100 cm^鈭?. Ab initio calculations of the anharmonic force field are performed at the coupled cluster level of theory employing either cc-pVTZ or ANO basis sets. Vibration perturbation theory is applied to obtain spectroscopic parameters from the computed anharmonic force fields. The present results provide a solid interpretation of chlorotrifluoroethene vibrational spectrum, and they represent a significant reference for future studies on this molecule, being also the first published data on absorption cross sections and ab initio calculations.