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

1994 ◽  
Vol 217 (5-6) ◽  
pp. 544-550 ◽  
Author(s):  
Laure Koubi ◽  
Monique Blain ◽  
Evelyne Cohen de Lara ◽  
Jean-Marie Leclerq
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Vibrational Frequency ◽  
Diatomic Molecules ◽  
Frequency Shifts ◽  
Naa Zeolite ◽  
Comparison With Experiment ◽  
Vibrational Frequency Shifts

Vibrational frequency shifts of H2, N2 and O2 adsorbed in NaA zeolite.

1995 ◽  
Author(s):  
Laure Koubi ◽  
Monique Blain ◽  
Evelyne Cohen De Lara ◽  
Jean-Marie Leclercq
Keyword(s):  
Vibrational Frequency ◽  
Frequency Shifts ◽  
Naa Zeolite ◽  
Vibrational Frequency Shifts

Vibrational frequency shifts and thermodynamic stabilities of (HF)n isomers (n=4–8)

1995 ◽  
Vol 245 (4-5) ◽  
pp. 319-325 ◽  
Author(s):  
Friedrich Huisken ◽  
Elena G. Tarakanova ◽  
Andrei A. Vigasin ◽  
Georgy V. Yukhnevich
Keyword(s):  
Vibrational Frequency ◽  
Frequency Shifts ◽  
Vibrational Frequency Shifts

Solvent-Induced Frequency Shifts of 5-Hydroxymethylfurfural Deduced via Infrared Spectroscopy and ab Initio Calculations

2014 ◽  
Vol 118 (51) ◽  
pp. 12149-12160 ◽  
Author(s):  
Tyler R. Josephson ◽  
George Tsilomelekis ◽  
Christina Bagia ◽  
Vladimiros Nikolakis ◽  
Dionisios G. Vlachos ◽  
...  
Keyword(s):  
Infrared Spectroscopy ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Frequency Shifts

Electronic Structure of Noncentrosymmetric α-GeO2 with Oxygen Vacancy: Ab Initio Calculations and Comparison with Experiment

2014 ◽  
Vol 118 (7) ◽  
pp. 3644-3650 ◽  
Author(s):  
V. V. Atuchin ◽  
V. V. Kaichev ◽  
I. V. Korolkov ◽  
A. A. Saraev ◽  
I. B. Troitskaia ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Oxygen Vacancy ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Comparison With Experiment
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