𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Rate constant calculations in the dimerization of diaminocarbene: a direct dynamics study

✍ Scribed by Josep M. Oliva

Book ID
108312794
Publisher
Elsevier Science
Year
1999
Tongue
English
Weight
188 KB
Volume
302
Category
Article
ISSN
0009-2614

No coin nor oath required. For personal study only.

πŸ“œ SIMILAR VOLUMES

MORATE 6.5: A new version of a computer
MORATE 6.5: A new version of a computer program for direct dynamics calculations of chemical reaction rate constants
✍ Wei-Ping Hu; Gillian C. Lynch; Yi-Ping Liu; Ivan Rossi; James J.P. Stewart; Roze πŸ“‚ Article πŸ“… 1995 πŸ› Elsevier Science 🌐 English βš– 217 KB

## MORATE (Molecular Orbital RATE calculations ) is a computer program for direct dynamics calculations of unimolecular and bimolecular rate constants of gas-phase chemical reactions involving atoms, diatoms, or polyatomic species. The dynamical methods used are conventional or variational transit

Direct ab initio dynamics calculations o
Direct ab initio dynamics calculations of the rate constants for the reaction of CHF2CF2OCH3 with Cl
✍ 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)