𝔖 Bobbio Scriptorium
✦   LIBER   ✦

A comparison of two group theoretical models of reaction mechanisms on potential surfaces

✍ Scribed by Paul G. Mezey

Book ID
104581531
Publisher
John Wiley and Sons
Year
1985
Tongue
English
Weight
711 KB
Volume
28
Category
Article
ISSN
0020-7608

No coin nor oath required. For personal study only.

πŸ“œ SIMILAR VOLUMES

A theoretical study of the reaction of P
A theoretical study of the reaction of P+ with water: Potential energy surfaces and reaction dynamics
✍ JesΓΊs R. Flores; Pilar Redondo πŸ“‚ Article πŸ“… 1994 πŸ› Elsevier Science 🌐 English βš– 658 KB

Accurate ab initio computations have been carried out on the minima and saddle points involved in the dynamics of the reaction of P+ with water using a slightly modified version of G 1 and G2 theories (J. Chem. Phys. 94 ( 199 1) 43 1 S ). In addition, an approximate classical trajectory method and R

The acidity of surface silanol groups. A
The acidity of surface silanol groups. A theoretical estimate based on ab initio calculations on a model surface
✍ Joachim Sauer; JΓΆrg-RΓΌdiger Hill πŸ“‚ Article πŸ“… 1994 πŸ› Elsevier Science 🌐 English βš– 425 KB

Quantum chemical SCF calculations on a double four-membered silicate ring model, H Si 0 s s \*e, of silica yield a theoretical estimate of 1400 f 25 kJ/mol for the heat of deprotonation of surface silanol groups, in close agreement with a value of 1390 \* 25 kJ/mol inferred from spectroscopy. The pr

Ion-molecule reaction dynamics a compari
Ion-molecule reaction dynamics a comparison of two direct interaction models
✍ P.J. Kuntz πŸ“‚ Article πŸ“… 1969 πŸ› Elsevier Science 🌐 English βš– 310 KB

Both a new direct interaction model {DIPR model) and the polarization theory of Wolfgang et al. are shown to be consistent wivith certain experiments for the reaction Ar+ + D2 = Ar+D + D despite their radically different assumptions about the dynamics of reaction. In the last few years, detailed exp