𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Direct ab initio dynamics calculations of thermal rate constants for the CH4 + O2 = CH3 + HO2 reaction

✍ Scribed by Mai, Tam V.-T.; Duong, Minh v.; Le, Xuan T.; Huynh, Lam K.; Ratkiewicz, Artur


Book ID
125369410
Publisher
Springer
Year
2014
Tongue
English
Weight
820 KB
Volume
25
Category
Article
ISSN
1040-0400

No coin nor oath required. For personal study only.


πŸ“œ SIMILAR VOLUMES


Ab initio direct dynamics studies on the
✍ Li Sheng; Ze-Sheng Li; Jing-Yao Liu; Jing-Fa Xiao; Chia-Chung Sun πŸ“‚ Article πŸ“… 2003 πŸ› John Wiley and Sons 🌐 English βš– 240 KB πŸ‘ 2 views

The multiple channel reaction H + CH(3)CH(2)Cl --> products has been studied by the ab initio direct dynamics method. The potential energy surface information is calculated at the MP2/6-311G(d,p) level of theory. The energies along the minimum energy path are further improved by single-point energy

Direct ab initio dynamics calculations o
✍ Lei Yang; Hong-Qing He; Yue-Meng Ji; Jing-Yao Liu; Ze-Sheng Li πŸ“‚ Article πŸ“… 2007 πŸ› John Wiley and Sons 🌐 English βš– 401 KB πŸ‘ 1 views

## Abstract A dual‐level direct dynamics method is employed to reveal the dynamical properties of the reaction of CHF~2~CF~2~OCH~3~ (HFE‐254pc) with Cl atoms. The optimized geometries and frequencies of the stationary points and the minimum energy path (MEP) are calculated at the B3LYP/6‐311G(d,p)