Intensities of the vibrational spectra of siliceous zeolites by molecular dynamics calculations. II?Raman spectra

2001 ◽  
Vol 32 (4) ◽  
pp. 279-285 ◽  
Author(s):  
P. Bornhauser ◽  
D. Bougeard
Keyword(s):  
Molecular Dynamics ◽  
Raman Spectra ◽  
Vibrational Spectra ◽  
Molecular Dynamics Calculations

Shell model molecular dynamics calculations of the Raman spectra of molten NaI

1989 ◽  
Vol 1 (13) ◽  
pp. 2427-2440 ◽  
Author(s):  
J A Board ◽  
R J Elliott
Keyword(s):  
Molecular Dynamics ◽  
Shell Model ◽  
Raman Spectra ◽  
Molecular Dynamics Calculations

A Theoretical Study Of The Energetics And Vibrational Spectra Of Oxygenated (100) Diamond Surfaces

1995 ◽  
Vol 416 ◽  
Author(s):  
S. Skokov ◽  
B. Weiner ◽  
M. Frenklach
Keyword(s):  
Experimental Data ◽  
Molecular Dynamics ◽  
Hydrogen Bonds ◽  
Vibrational Spectra ◽  
Theoretical Study ◽  
Local Environment ◽  
Hydroxyl Groups ◽  
Vibrational Modes ◽  
Diamond Surfaces ◽  
Molecular Dynamics Calculations

ABSTRACTStatic quantum ab initio and quantum semiempirical molecular dynamics calculations were employed to study reconstructions of (100) diamond surfaces in presence of hydrogen and oxygen. The results indicate that the energetically most favorable structures of oxygenated surfaces are those with chemisorbed hydroxyl groups. It was found that hydrogen bonds are formed among chemisorbed oxygenated species. The formation of these hydrogen bonds is shown to be an important factor in stabilization of adlayers. A number of important vibrational modes characteristic of oxygenated diamond surfaces were identified. The analysis of surface vibrational spectra demonstrates the influence of the local environment on the position of vibrational modes and can be useful for interpretation of experimental data.

Simulation of vibrational spectra of polymers by molecular dynamics calculations

1998 ◽  
Vol 7 (3) ◽  
pp. 373-379 ◽  
Author(s):  
Denis Dumont ◽  
Eckart Henssge ◽  
Dieter Fischer ◽  
Daniel Bougeard
Keyword(s):  
Molecular Dynamics ◽  
Vibrational Spectra ◽  
Molecular Dynamics Calculations

Quantum molecular dynamics calculations and experimental Raman spectra confirm the proposed structure of the odd-numbered dimeric fullerene C119

1999 ◽  
Vol 110 (24) ◽  
pp. 11768-11778 ◽  
Author(s):  
Sergei Lebedkin ◽  
Hermann Rietschel ◽  
Gary B. Adams ◽  
John B. Page ◽  
William E. Hull ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Raman Spectra ◽  
Quantum Molecular Dynamics ◽  
Molecular Dynamics Calculations

MOLECULAR DYNAMICS CALCULATIONS OF NEAR-CRITICAL LIQUID OXYGEN DROPLET SURFACE TENSION

2005 ◽  
Vol 15 (4) ◽  
pp. 413-422 ◽  
Author(s):  
Michael M. Micci ◽  
S. J. Lee ◽  
B. Vieille ◽  
C. Chauveau ◽  
Iskendar Gokalp
Keyword(s):  
Molecular Dynamics ◽  
Surface Tension ◽  
Droplet Surface ◽  
Liquid Oxygen ◽  
Molecular Dynamics Calculations

Vibrational spectra of aquadioxotetra; peroxodivanadates(V) M2[V2O2(O2)4(H2O)]·xH2O (M = N(CH3)4, Cs)

1990 ◽  
Vol 55 (6) ◽  
pp. 1485-1490 ◽  
Author(s):  
Peter Schwendt ◽  
Milan Sýkora
Keyword(s):  
Raman Spectra ◽  
Vibrational Spectra ◽  
Normal Coordinate Analysis ◽  
Force Constants ◽  
Infrared And Raman Spectra ◽  
Empirical Correlations ◽  
Normal Coordinate ◽  
Bond Lengths ◽  
Stretching Vibrations

The infrared and Raman spectra of M2[V2O2(O2)4(H2O)]·xH2O and M2[V2O2(O2)4(D2O)]·xD2O (M = N(CH3)4, Cs) were measured. In the region of the vanadium-oxygen stretching vibrations, the spectra were interpreted based on normal coordinate analysis, employing empirical correlations between the bond lengths and force constants.

Sign in / Sign up

Export Citation Format

Share Document