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Density-Functional Study of the Equilibrium Structures, Vibrational Spectra, and Energetics of CH 3 OBr and CH 3 BrO

โœ Scribed by Guha, Sujata; Francisco, Joseph S.


Book ID
125930627
Publisher
American Chemical Society
Year
1998
Tongue
English
Weight
42 KB
Volume
102
Category
Article
ISSN
1089-5639

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An ab initio study of the structures and
โœ Joseph S. Francisco ๐Ÿ“‚ Article ๐Ÿ“… 1999 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 259 KB ๐Ÿ‘ 2 views

The equilibrium structures, vibrational spectra, and heats of formation for CH OCl and CH ClO have been estimated using high levels of ab initio molecular 3 3 orbital theory. The lowest energy isomer is found to be CH OCl, and its heat of 3 formation is estimated to be y13.5 " 2 kcal mol y1 , in goo