Theoretical studies of the effect of electron correlation on the geometry and barriers to internal rotation in hydrogen peroxide
β Scribed by William R. Rodwell; Norman R. Carlsen; Leo Radom
- Publisher
- Elsevier Science
- Year
- 1978
- Tongue
- English
- Weight
- 901 KB
- Volume
- 31
- Category
- Article
- ISSN
- 0301-0104
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
The barrier to internal rotation for the 0" angle (using Olson and Flory's notation) in the ngar-phosphate-mgar complex, CloH IgOaP, has been obtained from ab initio computations. The barrier height at 0" = 60" is 4.5 kcalimole, a: 0" = 180" is 3.3 k&/mole and at 9" = 310" is 7.5 kcal/mole. The corr
The barrier to internnl rotatiorl in thioacetaldehyde was investigated within the PCILO and CNDO/Z framework using standard and optimized geometries. The optimized geometries give for the barrier of PCILO a value close1 to the experimenta: one (1.06 kcal mol-') whereas the CNDO/3 results yield a qua