Periodic DFT computation of rotational barriers for linear molecules in zeolites: Validation via zero-point energies and isotopic heat difference values of adsorbed H2/D2-Reference-Cited by-同舟云学术

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Periodic DFT computation of rotational barriers for linear molecules in zeolites: Validation via zero-point energies and isotopic heat difference values of adsorbed H2/D2

Published:2023-01 Issue: Volume:294 Page:126929
ISSN:0254-0584
Container-title:Materials Chemistry and Physics
language:en
Short-container-title:Materials Chemistry and Physics

Author:

Rybakov A.A.^ORCID,Trubnikov D.N.,Vercauteren D.P.^ORCID,Larin A.V.^ORCID

Publisher

Elsevier BV

Subject

Condensed Matter Physics,General Materials Science

Reference94 articles.

1. Recueil des Travaux Chimiques des Pays-Bas Journal of the Royal Netherlands Chemical Society: the adsorption of carbon monoxide and carbon dioxide in calcium-exchanged zeolite Y;Michelena;Recl. Trav. Chim. Pays-Bas,1977

2. Infrared spectra of nitrogen adsorbed in NaA zeolite. Experimental determination of electrostatic field in the cavities from induced band intensity and comparison with theoretical results;Cohen de Lara;J. Chem. Soc., Faraday Trans.,1978

3. Molecular motion studies of A2 molecules encaged in zeolites;Förster;J. Mol. Struct.,1978

4. FTIR study of low-temperature CO and 15N2 adsorption on a CaNaY zeolite: formation of site-specified Ca2+(CO)3 and Ca2+(15N2)3 complexes;Hadjiivanov;Phys. Chem. Chem. Phys.,2001

5. IR spectroscopic studies of low-temperature CO adsorption on CaNaY zeolite;Paukshtis;React. Kinet. Catal. Lett.,1983

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