Energies of CH sub 2 OH, CH sub 3 O, and related compounds
- Chemical Technology Division/Materials Science Division, Argonne National Laboratory, Argonne, Illinois (USA)
- Department of Chemistry, Carnegie Mellon University, Pittsburgh, Pennsylvania (USA)
The Gaussian-2 (G2) theoretical procedure, based on {ital ab} {ital initio} molecular orbital theory, is used to calculate the energies of CH{sub 2}OH, CH{sub 3}O, and their cations. The resulting G2 adiabatic ionization potential for CH{sub 3}O of 10.78 eV supports the new value of 10.726{plus minus}0.008 eV reported by Ruscic and Berkowitz (J. Chem. Phys. {bold 95}, xxxx (1991)) from a photoionization study. A previous photoelectron result of 7.37{plus minus}0.03 eV is probably an incorrect assignment. The G2 ionization potential for CH{sub 2}OH is 7.45 eV, consistent with the experimental value of 7.55 eV. The calculated O--H and C--H bond dissociation energies of CH{sub 3}OH are 105.0 and 96.2 kcal/mol, respectively. The results suggest that the {ital D}{sub 0}(H--CH{sub 2}OH) from kinetics measurements may be too low.
- Research Organization:
- Argonne National Laboratory (ANL), Argonne, IL
- DOE Contract Number:
- W-31109-ENG-38
- OSTI ID:
- 5221967
- Journal Information:
- Journal of Chemical Physics; (United States), Journal Name: Journal of Chemical Physics; (United States) Vol. 95:6; ISSN JCPSA; ISSN 0021-9606
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
Molecular & Chemical Physics-- Atomic & Molecular Properties & Theory
74 ATOMIC AND MOLECULAR PHYSICS
AFFINITY
ALKOXY RADICALS
CATIONS
CHARGED PARTICLES
DISSOCIATION ENERGY
ENERGY
HYDROXY COMPOUNDS
IONIZATION POTENTIAL
IONS
ISOMERS
METHOXY RADICALS
MOLECULAR ORBITAL METHOD
MOLECULAR STRUCTURE
ORGANIC COMPOUNDS
RADICALS