A group increment scheme for infrared absorption intensities of greenhouse gases

作者：Kokkila Sara I; Bera Partha P; Francisco Joseph S; Lee Timothy J^*

来源：Journal of Molecular Structure, 2012, 1009: 89-95.

DOI：10.1016/j.molstruc.2011.11.048

• IR intensities
• ab initio calculations
• Additivity models
• Global warming molecules
• Hydrofluorocarbons
• Hydrofluoroethers

A molecule's absorption in the atmospheric infrared (IR) window (IRW) is an indicator of its efficiency as a greenhouse gas. A model for estimating the absorption of a fluorinated molecule within the IRW was developed to assess its radiative impact. This model will be useful in comparing different hydrofluorocarbons and hydrofluoroethers contribution to global warming. The absorption of radiation by greenhouse gases, in particular hydrofluoroethers and hydrofluorocarbons, was investigated using ab initio quantum mechanical methods. Least squares regression techniques were used to create a model based on this data. The placement and number of fluorines in the molecule were found to affect the absorption in the IR window and were incorporated into the model. Several group increment models are discussed. An additive model based on one-carbon groups is found to work satisfactorily in predicting the ab initio calculated vibrational intensities.

• 出版日期2012-2-15