Calculation of the infrared spectrum and density of the vibrational states of an SiO2 melt by molecular dynamics

1991 ◽  
Vol 27 (4) ◽  
pp. 407-410
Author(s):  
M. Ya. Frenkel ◽  
E. A. Vasserman
Keyword(s):  
Molecular Dynamics ◽  
Infrared Spectrum ◽  
Vibrational States

Vibrational Analysis of the H5O2+Infrared Spectrum Using Molecular and Driven Molecular Dynamics†

2006 ◽  
Vol 110 (9) ◽  
pp. 2933-2939 ◽  
Author(s):  
Martina Kaledin ◽  
Alexey L. Kaledin ◽  
Joel M. Bowman
Keyword(s):  
Molecular Dynamics ◽  
Infrared Spectrum ◽  
Vibrational Analysis

Molecular dynamics in low vibrational states investigated by fs time-resolved coherent anti-Stokes Raman spectroscopy technique

2011 ◽  
Vol 284 (19) ◽  
pp. 4677-4682 ◽  
Author(s):  
Ping He ◽  
Sining Li ◽  
Rongwei Fan ◽  
Yuanqin Xia ◽  
Xin Yu ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Raman Spectroscopy ◽  
Spectroscopy Technique ◽  
Vibrational States ◽  
Time Resolved ◽  
Anti Stokes

Resolving the anomalous infrared spectrum of the MeCN–HCl molecular cluster using ab Initio molecular dynamics

2014 ◽  
Vol 16 (45) ◽  
pp. 24685-24690 ◽  
Author(s):  
Nicolai Bork ◽  
Ville Loukonen ◽  
Henrik G. Kjaergaard ◽  
Hanna Vehkamäki
Keyword(s):  
Molecular Dynamics ◽  
Hydrogen Bonds ◽  
Infrared Spectrum ◽  
Ir Spectra ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Molecular Complexes ◽  
Ab Initio Molecular Dynamics ◽  
Molecular Cluster ◽  
Dynamics Simulations

Molecular dynamics simulations reveal that the asymmetric peak seen in IR spectra of acetonitrile–HCl molecular complexes are due to high population of complexes with partially broken hydrogen bonds.

Analysis of the high resolution spectrum of the ν2 and ν5 absorption bands of methyl chloride

1984 ◽  
Vol 62 (3) ◽  
pp. 247-253 ◽  
Author(s):  
M. Morillon-Chapey ◽  
G. Guelachvili ◽  
Per Jensen
Keyword(s):  
Standard Deviation ◽  
High Resolution ◽  
Infrared Spectrum ◽  
Least Squares ◽  
Methyl Chloride ◽  
High Resolution Spectrum ◽  
Vibrational States ◽  
Absorption Bands ◽  
Least Squares Fit

The infrared spectrum of methyl chloride CH3Cl between 1280 and 1650 cm−1 has been recorded at high resolution (0.005 cm−1). The Coriolis interactions between ν2(A1) and ν5(E) and between 2ν3(A1) and ν5 have been investigated through a least squares fit to the transitions observed for CH335Cl. Ten parameters for the three upper vibrational states and three interaction constants have been determined, reproducing the 1200 observed wavenumbers with a standard deviation of 0.002 cm−1. An accidental resonance of the type l(ΔK = 2, Δl = −1) between ν2 and ν5 was found to be present in the spectrum.

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