Method for the calculation of the vibrational frequency shift of physisorbed molecules. Application to H2 adsorbed in NaA zeolite

The Journal of Chemical Physics ◽

10.1063/1.468240 ◽

1994 ◽

Vol 101 (9) ◽

pp. 8130-8137 ◽

Author(s):

A. V. Larin ◽

E. Cohen De Lara

Keyword(s):

Frequency Shift ◽

Vibrational Frequency ◽

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Relation between Thermodynamic Property Change and Vibrational Frequency Shift in Ethyl Halides

Nature ◽

10.1038/211742a0 ◽

1966 ◽

Vol 211 (5050) ◽

pp. 742-742 ◽

Author(s):

J. LIELMEZS

Keyword(s):

Thermodynamic Property ◽

Frequency Shift ◽

Vibrational Frequency ◽

Property Change

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Assessing the Importance of the H2–H2O–H2O Three-Body Interaction on the Vibrational Frequency Shift of H2in the sII Clathrate Hydrate and Comparison with Experiment

The Journal of Physical Chemistry A ◽

10.1021/acs.jpca.8b11675 ◽

2018 ◽

Vol 123 (1) ◽

pp. 329-335 ◽

Author(s):

Chen Qu ◽

Joel M. Bowman

Keyword(s):

Frequency Shift ◽

Vibrational Frequency ◽

Clathrate Hydrate ◽

Body Interaction ◽

Comparison With Experiment ◽

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Correlation between Bond-Length Change and Vibrational Frequency Shift in Hydrogen-Bonded Complexes Revisited

Acta Physico-Chimica Sinica ◽

10.3866/pku.whxb201112303 ◽

2012 ◽

Vol 28 (03) ◽

pp. 499-503 ◽

Author(s):

ZHANG Yu ◽

◽

MA Ning ◽

WANG Wei-Zhou

Keyword(s):

Frequency Shift ◽

Bond Length ◽

Vibrational Frequency ◽

Length Change ◽

Bonded Complexes ◽

Hydrogen Bonded

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Vibrational frequency shift of 1-alkyl-3-methylimidazolium tetrafluoroborate ionic liquids under high pressure

Journal of Molecular Liquids ◽

10.1016/j.molliq.2019.01.058 ◽

2019 ◽

Vol 278 ◽

pp. 213-218 ◽

Author(s):

Tatiana C. Penna ◽

Mauro C.C. Ribeiro

Keyword(s):

High Pressure ◽

Ionic Liquids ◽

Frequency Shift ◽

Vibrational Frequency

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Vibrational frequency shift of HF in helium clusters: Quantum simulation and experiment

The Journal of Chemical Physics ◽

10.1063/1.472648 ◽

1996 ◽

Vol 105 (19) ◽

pp. 8666-8683 ◽

Author(s):

Dörte Blume ◽

Marius Lewerenz ◽

Friedrich Huisken ◽

Michael Kaloudis

Keyword(s):

Frequency Shift ◽

Vibrational Frequency ◽

Quantum Simulation ◽

Helium Clusters ◽

Simulation And Experiment

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Water–CO2 interaction in supercritical CO2 as studied by infrared spectroscopy and vibrational frequency shift calculations

The Journal of Supercritical Fluids ◽

10.1016/s0896-8446(04)00113-5 ◽

2005 ◽

Vol 33 (1) ◽

pp. 85-92 ◽

Author(s):

T TASSAING ◽

R OPARIN ◽

Y DANTEN ◽

M BESNARD

Keyword(s):

Infrared Spectroscopy ◽

Frequency Shift ◽

Supercritical Co2 ◽

Vibrational Frequency

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Evaluation of non-covalent interactions of chlorambucil (monomer and dimer) and its interaction with biological targets: Vibrational frequency shift, electron density topological and automated docking analysis

Arabian Journal of Chemistry ◽

10.1016/j.arabjc.2017.10.012 ◽

2018 ◽

Vol 11 (5) ◽

pp. 591-608 ◽

Author(s):

T. Karthick ◽

Poonam Tandon ◽

Karnica Srivastava ◽

Swapnil Singh

Keyword(s):

Frequency Shift ◽

Electron Density ◽

Vibrational Frequency ◽

Docking Analysis ◽

Biological Targets ◽

Non Covalent Interactions ◽

Automated Docking ◽

Covalent Interactions

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Infrared spectra of nitrogen adsorbed in NaA zeolite. Part 2.—Calculation of the frequency shift of the induced band from adsorption potential and comparison with experimental data

Journal of the Chemical Society Faraday Transactions 2 Molecular and Chemical Physics ◽

10.1039/f29817700355 ◽

1981 ◽

Vol 77 (2) ◽

pp. 355-360 ◽

Author(s):

Evelyne Cohen de Lara

Keyword(s):

Experimental Data ◽

Frequency Shift ◽

Infrared Spectra ◽

Adsorption Potential ◽

Naa Zeolite ◽

Comparison With Experimental Data

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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

Chemical Physics Letters ◽

10.1016/0009-2614(93)e1434-i ◽

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

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The Mixed Quantum-Classical Molecular Dynamics Study of Vibrational Frequency Shift of I[sub 2] in Argon Solvent Confined by SWNT

10.1063/1.3108375 ◽

2009 ◽

Author(s):

Fan Hu ◽

Xuefang Zheng ◽

Aisong Zhou ◽

Shenmin Li ◽

Dong-Qing Wei ◽

...

Keyword(s):

Molecular Dynamics ◽

Frequency Shift ◽

Vibrational Frequency ◽

Classical Molecular Dynamics

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