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Calculated rotational transition probabilities for the A−X system of OH

✍ Scribed by Irving L. Chidsey; David R. Crosley


Publisher
Elsevier Science
Year
1980
Tongue
English
Weight
870 KB
Volume
23
Category
Article
ISSN
0022-4073

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Theoretical calculation of the height of
✍ Kyungsun Kim; K.D. Jordan 📂 Article 📅 1994 🏛 Elsevier Science 🌐 English ⚖ 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