๐”– Bobbio Scriptorium
โœฆ   LIBER   โœฆ

An ab initio study of hydrogen abstraction by fluorine, chlorine and bromine atoms from ethane and propane

โœ Scribed by Andrea Bottoni; Gabriella Poggi


Book ID
113258634
Publisher
Elsevier Science
Year
1995
Tongue
English
Weight
1005 KB
Volume
337
Category
Article
ISSN
0166-1280

No coin nor oath required. For personal study only.


๐Ÿ“œ SIMILAR VOLUMES


An ab initio study of the reaction of at
โœ T.S. Dibble; J.S. Francisco ๐Ÿ“‚ Article ๐Ÿ“… 1993 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 506 KB

In the present work, ab initio molecular orbital theory has been used to examine the reaction of atomic fluorine and chlorine with trifluoroacetaldehyde CFsC(O)H. Equilibrium geometries and transition state structures have been fully optimized at the unrestricted second-order Meller-Plesset (UMP2/6-

DFT and Ab initio direct dynamics studie
โœ Jing-Fa Xiao; Ze-Sheng Li; Jing-Yao Liu; Li Sheng; Chia-Chung Sun ๐Ÿ“‚ Article ๐Ÿ“… 2002 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 168 KB ๐Ÿ‘ 2 views

## Abstract A direct dynamics study is carried out for the hydrogen abstraction reactions Cl + CH~4โˆ’__n__~F~__n__~ (__n__ = 1โ€“3) in the temperature range of 200โ€“1000 K. The minimum energy paths (MEPs) of these reactions are calculated at the BH&Hโ€LYP/6โ€311G(d,p) level, and the energies along the ME