## Dedicated to Prof. Edgar Heilbronner on the occasion of his 80th birthday Motto: Hier kocht der Chef, kommen Sie dennoch! Highly correlated ab initio calculations for the potential-energy surfaces of the systems NaÀN 2 , NaÀHCN, and NaÀC 2 H 2 have been performed, where the Na atom is in the 3s
✦ LIBER ✦
Ab initio calculations of potential energy surfaces for complex formation reactions BeH2 + H− → BeH−3 and BeH2 + LiH → LiBeH3
✍ Scribed by A.I. Boldyrev; L.P. Sukhanov; O.P. Charkin
- Publisher
- Elsevier Science
- Year
- 1980
- Tongue
- English
- Weight
- 584 KB
- Volume
- 51
- Category
- Article
- ISSN
- 0301-0104
No coin nor oath required. For personal study only.
📜 SIMILAR VOLUMES
Potential Energy Surfaces for the Na(3p)
✍
Martin Jungen
📂
Article
📅
2001
🏛
John Wiley and Sons
🌐
German
⚖ 130 KB
👁 1 views
Quantum and quasiclassical study of the
✍
D.C. Clary; J.N.L. Connor; C.J. Edge
📂
Article
📅
1979
🏛
Elsevier Science
🌐
English
⚖ 378 KB
Vinyloxyborane and its isomers. An ab in
✍
Mustafa R. Ibrahim; Michael Bühl; Reinhard Knab; Paul Von Rague Schleyer
📂
Article
📅
1992
🏛
John Wiley and Sons
🌐
English
⚖ 433 KB
Vinyloxyboranes, CH2=CH-O-BR2, are shown by ab initio molecular orbital theory to be more stable than the isomeric p-aldoboranes, R2B-CH2-CH=O, by ca. 19 kcal/mol. The MP2/6-31G\*/6-31G\* + ZPE barrier for the [1,3] boron shift is only 10.9 kcal/mol (R = Me) relative to the aldoborane. Other C,H,BO