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-Reference-Cited by-同舟云学术

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

Published:1998-03-01 Issue:13 Volume:102 Page:2373-2382
ISSN:1520-6106
Container-title:The Journal of Physical Chemistry B
language:en
Short-container-title:J. Phys. Chem. B

Author:

Civalleri B.¹,Garrone E.¹,Ugliengo P.¹

Affiliation:

1. Dipartimento di Chimica Inorganica, Chimica Fisica e Chimica dei Materiali, Universitá di Torino, Via P. Giuria 7, 10125 Torino, Italy

Publisher

American Chemical Society (ACS)

Subject

Materials Chemistry,Surfaces, Coatings and Films,Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/jp972281b

Reference52 articles.

1. Theoretical Study of van der Waals Complexes at Surface Sites in Comparison with the Experiment

2. Gas phase acidities and molecular geometries of H3SiOH, H3COH, and H2O

3. Silanol as a model for the free hydroxyl of amorphous silica: Ab initio calculations of the interaction with ammonia

4. Silanol as a model for the free hydroxyl of amorphous silica: ab-initio calculations of the interaction with water

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