## Abstract Ethane dissociation and the reverse recombination reactions were investigated based on CASPT2 and CASSCF calculations. The CASPT2 (partial) geometry optimization calculations and the CASSCF frequency calculations provided geometrical parameters, potential energies, and vibrational frequ
✦ LIBER ✦
Ab Initio Investigation of Ethane Dissociation Using Generalized Transition State Theory
✍ Scribed by Lorant, François; Behar, Françoise; Goddard, William A.; Tang, Yongchun
- Book ID
- 127367768
- Publisher
- American Chemical Society
- Year
- 2001
- Tongue
- English
- Weight
- 124 KB
- Volume
- 105
- Category
- Article
- ISSN
- 1089-5639
No coin nor oath required. For personal study only.
📜 SIMILAR VOLUMES
CASPT2 investigation of ethane dissociat
✍
Hua Li; Bo-Zhen Chen; Ming-Bao Huang
📂
Article
📅
2008
🏛
John Wiley and Sons
🌐
English
⚖ 431 KB
Ab initio transition state theory for po
✍
Harvey, Jeremy N.
📂
Article
📅
2010
🏛
Royal Society of Chemistry
🌐
English
⚖ 333 KB
Ab Initio Investigation of the Transitio
✍
Midland, M. Mark
📂
Article
📅
1998
🏛
American Chemical Society
🌐
English
⚖ 43 KB
Efficient determination and characteriza
✍
Andrew Komornicki; Kazuhiro Ishida; Keiji Morokuma; Robert Ditchfield; Morgan Co
📂
Article
📅
1977
🏛
Elsevier Science
🌐
English
⚖ 749 KB
The gradient of the potential energy with respect to nuclear coordinates has been calculated using ab-initio single determinant molecular orbital methods. The calculated gradient is used together with very efficient minimization methods to locate and characterize transitlon states on many-dimensiona
Planar dissociations of [101] superdislo
✍
Schoeck, G.; Ehmann, J.; Fahnle, M.
📂
Article
📅
1998
🏛
Taylor and Francis Group
🌐
English
⚖ 195 KB
Ab initio transition state theory calcul
✍
Truong, Thanh N.; Truhlar, Donald G.
📂
Article
📅
1990
🏛
American Institute of Physics
🌐
English
⚖ 823 KB