The ion-molecule complex (COS): is predicted to be bound by a 2o3e bond between two sulfur atoms. The lowest energy structure has C1 symmetry with a S-S distance of 2.866 A at the UHF/6-31G\* level. The calculated binding energy at the [PMP4/ 6-31 +G\*] +ZPC level (19.9 kcal/mol) is in good agreemen
✦ LIBER ✦
Combined infrared and ab initio study of the H2HN2+ complex
✍ Scribed by E.J. Bieske; S.A. Nizkorodov; F.R. Bennett; J.P. Maier
- Publisher
- Elsevier Science
- Year
- 1995
- Tongue
- English
- Weight
- 1000 KB
- Volume
- 149-150
- Category
- Article
- ISSN
- 0168-1176
No coin nor oath required. For personal study only.
📜 SIMILAR VOLUMES
Ab initio study of the (COS)+2 complex
✍
Michael L. McKee
📂
Article
📅
1991
🏛
Elsevier Science
🌐
English
⚖ 351 KB
Ab initio study of ion transfer in (H2Co
✍
Chih-Hung Chu; Jia-Jen Ho
📂
Article
📅
1994
🏛
Elsevier Science
🌐
English
⚖ 759 KB
A matrix isolation and ab initio study o
✍
K. Sundararajan; K.S. Viswanathan
📂
Article
📅
2006
🏛
Elsevier Science
🌐
English
⚖ 226 KB
Electronic and geometrical structure of
✍
Fabien Gatti; Nathalie Berthe-Gaujac; Isabelle Demachy; François Volatron
📂
Article
📅
1995
🏛
Elsevier Science
🌐
English
⚖ 421 KB
The structure of the diboroxane H2B-O-BH2 has been studied by means of ab initio calculations at the MP4/6-311G\*\*// MP2/6-31 IG\*\* level. Two minima have been characterized on the potential energy surface (PES): one is of DEd symmetry, analogous to the isoelectronic allene molecule, and the other
Matrix Isolation and Ab Initio Study of
✍
Jan Lundell; Santtu Jolkkonen; Leonid Khriachtchev; Mika Pettersson; Markku Räsä
📂
Article
📅
2001
🏛
John Wiley and Sons
🌐
English
⚖ 129 KB
👁 2 views
Ab initio scf and CI study of the ground
✍
K. Vasudevan; S.D. Peyerimhoff; R.J. Buenker
📂
Article
📅
1975
🏛
Elsevier Science
🌐
English
⚖ 953 KB