Infrared spectra of trifluoromethane isotopologues ( 12 CHF3 , 13CHF3 , and 12CDF3 ) from high-accuracy ab initio calculations for atmospheric analysis of hydrofluorocarbons

Key Points

• To analyze the infrared spectra of trifluoromethane isotopologues for better understanding of atmospheric pollution.
• Conducted high-accuracy ab initio calculations
• Examined isotopologues 12CHF3, 13CHF3, and 12CDF3
• Utilized spectral data for atmospheric analyses
• Identified key spectral features for isotopologues
• Provided data to support monitoring of CHF3 emissions
• Demonstrated the environmental impact of trifluoromethane on global warming