The detailed potential energy surface for the key atmospheric reaction of OH with CH 2 @CHCH(OH)CH 3 (3-buten-2-ol) has been investigated at the CCSD(T)/6-311++G(d,p)//MP2(full)/6-311++G(d,p) level. Various possible H-abstraction and addition-elimination pathways are identified. It is predicted that
✦ LIBER ✦
Theoretical study of the aqueous medium effect on the reaction CO2+ OH− ⇄ HCO−3
✍ Scribed by Victor Levchuk; Igor Sheykhet; Boris Simkin
- Publisher
- Elsevier Science
- Year
- 1988
- Tongue
- English
- Weight
- 833 KB
- Volume
- 38
- Category
- Article
- ISSN
- 0167-7322
No coin nor oath required. For personal study only.
📜 SIMILAR VOLUMES
Theoretical study on the mechanism for t
✍
Yunju Zhang; Jingyu Sun; Kai Chao; Fang Wang; Hao Sun; ShuWei Tang; Xiumei Pan;
📂
Article
📅
2011
🏛
Elsevier
🌐
English
⚖ 821 KB
A theoretical study of the adsorption of
✍
S.A. Pope; I.H. Hillier; M.F. Guest; E.A. Colbourn; J. Kendrick
📂
Article
📅
1984
🏛
Elsevier Science
⚖ 56 KB
A theoretical study of the adsorption of
✍
S.A. Pope; I.H. Hillier; M.F. Guest; E.A. Colbourn; J. Kendrick
📂
Article
📅
1984
🏛
Elsevier Science
⚖ 56 KB
Theoretical study on the reaction of the
✍
Marwan Batiha; Ala'a H. Al-Muhtaseb; Mohammednoor Altarawneh
📂
Article
📅
2011
🏛
John Wiley and Sons
🌐
English
⚖ 342 KB
A theoretical study on the dissociation
✍
R. Cimiraglia; Tac-Kyu Ha; Hs.H. Günthard
📂
Article
📅
1982
🏛
Elsevier Science
🌐
English
⚖ 259 KB
Theoretical study on the mechanism of th
✍
Jian-Jun Liu; Yi-Hong Ding; Yu-Guo Tao; Ji-Kang Feng; Chia-Chung Sun
📂
Article
📅
2002
🏛
John Wiley and Sons
🌐
English
⚖ 525 KB
## Abstract The complex doublet potential energy surface of the CH~2~NO~2~ system is investigated at the B3LYP/6‐31G(d,p) and QCISD(T)/6‐311G(d,p) (single‐point) levels to explore the possible reaction mechanism of the triplet CH~2~ radical with NO~2~. Forty minimum isomers and 92 transition states