✦ LIBER ✦

Coordination, Structure, and Vibrational Spectra of Titanium in Silicates and Zeolites in Comparison with Related Molecules. An ab Initio Study

✍ Scribed by de Man, Andries J. M.; Sauer, Joachim

Book ID: 120332419
Publisher: American Chemical Society
Year: 1996
Tongue: English
Weight: 452 KB
Volume: 100
Category: Article
ISSN: 0022-3654
DOI: 10.1021/jp952790i

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

ChemInform Abstract: Structure and Vibra

ChemInform Abstract: Structure and Vibrational Features of Complexes Between Unsaturated Hydrocarbons and Acidic Sites in Silica and Zeolites: An ab initio Study.

✍ P. UGLIENGO; A. M. FERRARI; A. ZECCHINA; E. GARRONE 📂 Article 📅 2010 🏛 John Wiley and Sons ⚖ 27 KB

ChemInform Abstract: Structure, Force Fi

ChemInform Abstract: Structure, Force Fields, and Vibrational Spectra of Molybdenum and Tungsten Hexafluoride Molecules: An ab initio Study with the Use of Relativistic Effective Core Potentials.

✍ V. V. Sliznev; V. G. Solomonik 📂 Article 📅 2000 🏛 John Wiley and Sons ⚖ 25 KB 👁 1 views

Mechanical and electrical anharmonicitie

Mechanical and electrical anharmonicities in the vibrational spectra of the ethyne molecule, C2H2: an ab initio CISD study

✍ Wagner B. De Almeida; Alan Hinchliffe; J.Simon Craw 📂 Article 📅 1990 🏛 Elsevier Science 🌐 English ⚖ 929 KB

Vibrational frequency shifts of diatomic

Vibrational frequency shifts of diatomic molecules in interaction with a Na+ cation by ab initio calculations. Comparison with experiment on H2 and N2 adsorbed in NaA zeolite

✍ Laure Koubi; Monique Blain; Evelyne Cohen de Lara; Jean-Marie Leclerq 📂 Article 📅 1994 🏛 Elsevier Science 🌐 English ⚖ 558 KB

Ab initio calculations on H2 and N2 and on the same molecules in the presence of a Na+ cation are presented. The equilibrium configuration and the vibrational frequency shift due to the interaction are calculated. The potential energy surfaces are obtained by local osculatory interpolations and extr

Ab Initio Study of the Adducts of Small

Ab Initio Study of the Adducts of Small Molecules with the Isolated Hydroxyl of Silica and the Brønsted Site in Zeolites: A Comparison between B3-LYP and MP2 Methods

✍ Civalleri, B.; Garrone, E.; Ugliengo, P. 📂 Article 📅 1998 🏛 American Chemical Society 🌐 English ⚖ 124 KB

An ab initio study of the properties of

An ab initio study of the properties of some lithium-bonded complexes – Comparison with their hydrogen-bonded analogues. 2. Natural bond orbital and quantum theory of atoms in molecules analysis

✍ Ford, Thomas A. 📂 Article 📅 2014 🏛 Elsevier 🌐 English ⚖ 788 KB