A theoretical investigation of the rotational barriers of peroxyformic acid
โ Scribed by Robert D. Bach; Carl L. Willis; Timothy J. Lang
- Publisher
- Elsevier Science
- Year
- 1979
- Tongue
- French
- Weight
- 593 KB
- Volume
- 35
- Category
- Article
- ISSN
- 0040-4020
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๐ SIMILAR VOLUMES
## Abstract ChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 200 leading journals. To access a ChemInform Abstract, please click on HTML or PDF.
Many-body perturbation and quadratic configuration interaction calculations with several basis sets are used to estimate the height of the barrier for OH rotation in phenol. Our best estimate of the barrier height is 1076 cm-', about 130 cm-' smaller than the most recent experimental estimates. Dens
Many-body perturbation theory and quadratic configuration interaction methods have been used to calculate the energies of the minimum-energy and transition state structures of hydroquinone. These calculations lead to the predictions that the trans isomer is about 40 cm-' more stable than the cis iso