𝔖 Bobbio Scriptorium
✦   LIBER   ✦

A quantum-mechanical study of chemical reaction and charge-transfer processes in the (Ar + H2)+ system

✍ Scribed by Michael Baer; Hiroki Nakamura; Akihiko Ohsaki


Publisher
Elsevier Science
Year
1986
Tongue
English
Weight
540 KB
Volume
131
Category
Article
ISSN
0009-2614

No coin nor oath required. For personal study only.

✦ Synopsis


A three-dimensional quantum-mechanical study of the (Ar + Hz)+ system within the reactive infinite-order sudden approximation is presented. All four possible channels for chemical reaction and charge transfer were treated simultaneously. The various cross sections deviate by at most 50% from recent trajectory surface hopping results.


πŸ“œ SIMILAR VOLUMES


A quantum electronic theory of chemical
✍ O. Tapia; V. Moliner; J. AndrΓ©s πŸ“‚ Article πŸ“… 1997 πŸ› John Wiley and Sons 🌐 English βš– 322 KB

A quantum approach to chemical processes is developed. The chemical interconversion is described as an electronic process. The reaction corresponds to histories involving quantum states belonging to different stationary molecular Hamiltonians. The system Ε½ . may be embedded in a weak thermal andror

A Quantum Mechanical Study of the Second
✍ Muhammad Ramzan Saeed Ashraf Janjua; Wei Guan; Chun Guang Liu; Shabbir Muhammad; πŸ“‚ Article πŸ“… 2009 πŸ› John Wiley and Sons 🌐 English βš– 475 KB πŸ‘ 2 views

## Abstract The second‐order polarizabilities, transition moments, and density of states of aryldiazenido hexamolybdates derivatives were investigated by density functional theory (DFT). System 2 [Mo~6~O~18~(N~2~C~6~H~5~)]^3–^ has a considerably large second‐order polarizability, 14.50 × 10^–30^ es

A quantum mechanical study of the reacti
✍ Efrat Rosenman; Sipora Hochman-Kowal; Avigdor Persky; Michael Baer πŸ“‚ Article πŸ“… 1995 πŸ› Elsevier Science 🌐 English βš– 391 KB

This work presents a quantum mechanical numerical study of the reactions F + H 2 (v = 0, j = 0-4) ~ HF + H carried out on the T5A potential energy surface. The calculations were performed within the Jz approximation and employed negative imaginary potentials, yielding state-selected cross sections a

Direct hydride transfer in the reaction
✍ A. Jongejan; J. A. Jongejan; W. R. Hagen πŸ“‚ Article πŸ“… 2001 πŸ› John Wiley and Sons 🌐 English βš– 333 KB πŸ‘ 1 views

## Abstract Oxidation of alcohols by direct hydride transfer to the pyrroloquinoline quinone (PQQ) cofactor of quinoprotein alcohol dehydrogenases has been studied using __ab initio__ quantum mechanical methods. Energies and geometries were calculated at the 6‐31G(d,p) level of theory. Comparison o