𝔖 Bobbio Scriptorium
✦   LIBER   ✦

The Twisting Frequency and the Barrier Height for Free Rotation in Ethylene.

✍ Scribed by Mulliken, Robert S.; Roothaan, C. C. J.

Book ID
126951774
Publisher
American Chemical Society
Year
1947
Tongue
English
Weight
829 KB
Volume
41
Category
Article
ISSN
0009-2665

No coin nor oath required. For personal study only.

πŸ“œ SIMILAR VOLUMES

Theoretical calculation of the height of
Theoretical calculation of the height of the barrier for OH rotation in phenol
✍ Kyungsun Kim; K.D. Jordan πŸ“‚ Article πŸ“… 1994 πŸ› Elsevier Science 🌐 English βš– 834 KB

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

Theoretical calculation of the height of
Theoretical calculation of the height of the barrier for OH rotation in hydroquinone
✍ Kyungsun Kim; K.D. Jordan πŸ“‚ Article πŸ“… 1995 πŸ› Elsevier Science 🌐 English βš– 571 KB

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