Fermi resonance coupling in a surface adsorbate: The C–H stretch in methoxy adsorbed on Cu(100) calculations and experiments

2000 ◽  
Vol 112 (1) ◽  
pp. 366-372 ◽  
Author(s):  
R. Ásmundsson ◽  
P. Uvdal
Keyword(s):  
Fermi Resonance ◽  
Resonance Coupling

scholarly journals Facet-specific interaction between methanol and TiO2 probed by sum-frequency vibrational spectroscopy

2018 ◽  
Vol 115 (17) ◽  
pp. E3888-E3894 ◽  
Author(s):  
Deheng Yang ◽  
Yadong Li ◽  
Xinyi Liu ◽  
Yue Cao ◽  
Yi Gao ◽  
...  
Keyword(s):  
Vibrational Spectroscopy ◽  
Molecular Form ◽  
Specific Interaction ◽  
Fermi Resonance ◽  
Free Energies ◽  
Sum Frequency ◽  
Resonance Coupling ◽  
Bending Modes ◽  
Titanium Dioxides

The facet-specific interaction between molecules and crystalline catalysts, such as titanium dioxides (TiO2), has attracted much attention due to possible facet-dependent reactivity. Using surface-sensitive sum-frequency vibrational spectroscopy, we have studied how methanol interacts with different common facets of crystalline TiO2, including rutile(110), (001), (100), and anatase(101), under ambient temperature and pressure. We found that methanol adsorbs predominantly in the molecular form on all of the four surfaces, while spontaneous dissociation into methoxy occurs preferentially when these surfaces become defective. Extraction of Fermi resonance coupling between stretch and bending modes of the methyl group in analyzing adsorbed methanol spectra allows determination of the methanol adsorption isotherm. The isotherms obtained for the four surfaces are nearly the same, yielding two adsorbed Gibbs free energies associated with two different adsorption configurations singled out by ab initio calculations. They are (i) ∼−20 kJ/mol for methanol with its oxygen attached to a low-coordinated surface titanium, and (ii) ∼−5 kJ/mol for methanol hydrogen-bonded to a surface oxygen and a neighboring methanol molecule. Despite similar adsorption energetics, the Fermi resonance coupling strength for adsorbed methanol appears to depend sensitively on the surface facet and coverage.

Fermi resonance coupling in the C–H stretching region of methoxide adsorbed on clean Ru(001): a combined RAIRS and theoretical study

2004 ◽  
Vol 566-568 ◽  
pp. 965-970 ◽  
Author(s):  
Ana S.S. Pinto ◽  
Ricardo Brito de Barros ◽  
M.Natália D.S. Cordeiro ◽  
José A.N.F. Gomes ◽  
Ana R. Garcia ◽  
...  
Keyword(s):  
Theoretical Study ◽  
Fermi Resonance ◽  
Resonance Coupling

scholarly journals Fermi resonance as a means to determine the hydrogen-bonding status of two infrared probes

2017 ◽  
Vol 19 (24) ◽  
pp. 16144-16150 ◽  
Author(s):  
Jeffrey M. Rodgers ◽  
Rachel M. Abaskharon ◽  
Bei Ding ◽  
Jianxin Chen ◽  
Wenkai Zhang ◽  
...  
Keyword(s):  
Hydrogen Bonding ◽  
Functional Group ◽  
Fermi Resonance ◽  
Coupling Constant ◽  
Resonance Coupling ◽  
Infrared Probes

This study shows that the Fermi resonance coupling constant (W) is indicative of the hydrogen-bonding status of a CO or CN functional group.

scholarly journals The Role of Fermi Resonance in Formation of Valence Band of Water Raman Scattering

2008 ◽  
Vol 2008 ◽  
pp. 1-4 ◽  
Author(s):  
Sergey A. Burikov ◽  
Tatiana A. Dolenko ◽  
Victor V. Fadeev
Keyword(s):  
Genetic Algorithms ◽  
Raman Scattering ◽  
Valence Band ◽  
Simultaneous Measurement ◽  
Fermi Resonance ◽  
Coupling Constant ◽  
Resonance Contribution ◽  
Resonance Coupling ◽  
Valence Bands

The role of Fermi resonance in formation of valence band of water Raman scattering was investigated. Simultaneous measurement of characteristics of bending and valence bands of water in solutions, KBr, and KCl and using genetic algorithms in conjunction with variation methods allowed increasing accuracy of estimation of Fermi resonance coupling constant and of Fermi resonance contribution into formation of water Raman valence band.

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