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Theoretical treatment of hydrogen abstraction by hot tritium atoms

✍ Scribed by Joyce J. Kaufman; Jerome J. Harkins; Walter S. Koski


Publisher
John Wiley and Sons
Year
2009
Tongue
English
Weight
754 KB
Volume
1
Category
Article
ISSN
0020-7608

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Theoretical analyses of hydrogen abstrac
✍ D. Severance; H. Morrison πŸ“‚ Article πŸ“… 1989 πŸ› Elsevier Science 🌐 English βš– 312 KB

The fully optimized transition states for hydrogen abstraction from methane by formaldehyde and acetaldehyde have been computed using UMP2/6-31G(d)//6-31G(d) calculations. The geometry of the formaldehyde/methane transition state matches well with the geometry obtained previously using the 3-21G bas