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

Infrared spectrum, potential constants, and structure of thio-thionyl fluoride

1965 ◽  
Vol 18 (5) ◽  
pp. 627 ◽  
Author(s):  
RD Brown ◽  
GP Pez ◽  
MF O'Dwyer
Keyword(s):  
Electronic Structure ◽  
Infrared Spectrum ◽  
Thermodynamic Functions ◽  
Vibrational Analysis ◽  
Force Constants ◽  
Normal Coordinate ◽  
Infrared Data

An investigation of the infrared spectrum of gaseous thio-thionyl fluoride (SSF2) results in the following assignment of fundamentals: A': v1 760.5�0.2cm-1, v2 718.5�0.2 cm-1, v3 411.2�0.4cm-1, v4 364.1�0.3 cm-1. A": v5 692.3�0.8cm-1, v6 337.6�0.4 cm-1. A normal coordinate vibrational analysis has been performed and a set of ten force constants evaluated. Some conclusions are given regarding the electronic structure of SSF2. Thermodynamic functions based on the usual assumptions have been calculated for SSF2. A set of potential constants has been evaluated for disulphur monoxide, SSO, using the available infrared data.

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.

High-resolution infrared spectrum of CHD279Br: ro-vibrational analysis of the ν5 and ν9 fundamentals

2019 ◽  
Vol 118 (7) ◽  
pp. e1654627
Author(s):  
P. Stoppa ◽  
D. De Vito ◽  
S. Giorgianni ◽  
A. Baldacci ◽  
R. Wugt Larsen
Keyword(s):  
High Resolution ◽  
Infrared Spectrum ◽  
Vibrational Analysis
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