Non-local density functional theory has been used to study the binding of methanol to cluster models for aluminosilicates. Physisorbed methanol is the most stable binding geometry while a methoxonium cation complexed to the fragments is found to be a transition state, not a local minimum. Calculated
β¦ LIBER β¦
Electronic Spectra of Ti(IV) in Zeolites: An Ab Initio Approach
β Scribed by Ettore Fois; Aldo Gamba; Gloria Tabacchi
- Publisher
- John Wiley and Sons
- Year
- 2005
- Tongue
- English
- Weight
- 169 KB
- Volume
- 6
- Category
- Article
- ISSN
- 1439-4235
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
An ab initio study of methanol adsorptio
β
J.D. Gale; C.R.A. Catlow; J.R. Carruthers
π
Article
π
1993
π
Elsevier Science
π
English
β 590 KB
Periodic ab initio study of the oxidizin
β
C. Zicovich-Wilson; R. Dovesi
π
Article
π
1997
π
Elsevier Science
π
English
β 870 KB
Competition Between Water and Hydrogen P
β
Ettore Fois; Aldo Gamba; Eleonora Spano
π
Article
π
2004
π
John Wiley and Sons
β 11 KB
Molecular conformation and electronic st
β
E. OrtΓ; J. SΓ‘nchez-MarΓn; P.M. Viruela-MartΓn; F. TomΓ‘s
π
Article
π
1986
π
Elsevier Science
π
English
β 487 KB
Bathochromic Effects in Electronic Excit
β
Ettore Fois; Aldo Gamba; Gloria Tabacchi
π
Article
π
2008
π
John Wiley and Sons
π
English
β 402 KB
π 1 views
An ab initio study of adsorption related
β
Frederik Tielens; Paul Geerlings
π
Article
π
2001
π
Elsevier Science
π
English
β 267 KB
A perturbational approach (M-method) for the calculation of the interaction energies of N 2 , O 2 , Ar and CO in zeolite cavities is presented. The calculation method is compared with the 'molecule in point charge environment' calculation and a full ab initio calculation tested along an axis connect