Ab initio calculations of carbon-containing species and comparison with group additivity results: Part I. C5 species

✍ Scribed by Alexander Burcat

• Book ID: 102447269
• Publisher: John Wiley and Sons
• Year: 2007
• Tongue: English
• Weight: 122 KB
• Volume: 39
• Category: Article
• ISSN: 0538-8066
• DOI: 10.1002/kin.20277

✦ Synopsis

Abstract

Twenty‐six C~5~ compounds and radicals related to combustion processes have been calculated using the ab initio G3//B3LYP method using the atomization enthalpy analysis. The results have been compared to group additivity estimates and literature values where available. Three different group additivity programs were used, and results concerning the comparison are given. The NIST 94 program is more reliable than the other two. © 2007 Wiley Periodicals, Inc. Int J Chem Kinet 39: 620–628, 2007