Thermochemistry of halogen-containing organic compounds with influence on atmospheric chemistry

详细信息    查看全文

• 作者：Juan Z. Dá ; valos ; ^{jdavalos@iqfr.csic.es} ; Rafael Notario ; Carlos A. Cuevas ; Josep M. Oliva ; Alfonso Saiz-Lopez
• 关键词：Atmospheric halogenated-species ; Isodesmic-reactions ; Enthalpy ; Atomization ; G3-G4-QCISD
• 刊名：Computational and Theoretical Chemistry
• 出版年：2017
• 出版时间：1 January 2017
• 年：2017
• 卷：1099
• 期：Complete
• 页码：36-44
• 全文大小：614 K
• 卷排序：1099

文摘

We updated ΔfHm∘(g) and BDE of halogen-containing species with atmospheric relevance. ΔfHm∘(g) of halogenated species were determined by atomization and isodesmic reactions. G3 and G4 are good theoretical methods to provide reliable ΔfHm∘(g) and BDE values.