Empirical Determination of the Harmonic Force Constants in Benzene. 3. The Harmonic Frequencies

2004 ◽  
Vol 108 (7) ◽  
pp. 1259-1267 ◽  
Author(s):  
Svetoslav Rashev ◽  
David C. Moule
Keyword(s):  
Force Constants ◽  
Harmonic Force ◽  
Harmonic Frequencies ◽  
Empirical Determination

Empirical Determination of the Harmonic Force Constants in Benzene. 4. The Fermi Resonances

2006 ◽  
Vol 110 (51) ◽  
pp. 13769-13774 ◽  
Author(s):  
Svetoslav Rashev ◽  
David C. Moule ◽  
Svetlana T. Djambova
Keyword(s):  
Force Constants ◽  
Harmonic Force ◽  
Empirical Determination ◽  
Fermi Resonances

The Br—O bond in halogen oxides — Empirical force constants and electronic characteristics

2004 ◽  
Vol 82 (6) ◽  
pp. 998-1005
Author(s):  
Rafael Escribano ◽  
Ismael K Ortega ◽  
Rafael G Mosteo ◽  
Pedro C Gómez
Keyword(s):  
Spectroscopic Data ◽  
Force Constants ◽  
Basis Set ◽  
Empirical Determination ◽  
Spectroscopic Information ◽  
Topological Characteristics ◽  
Different Characteristics ◽  
Halogen Oxides ◽  
Systematic Framework

A number of bromine oxides and mixed chlorine–bromine oxides for which spectroscopic information is available have been chosen to investigate the nature and characteristics of the Br—O bond. The study consists of the empirical determination of stretching force constants for these bonds from observed vibrational spectroscopic data and the analysis of the topological characteristics of the bonds via ab initio calculations. The latter have been performed at the MP2 level with a 6-311+G(2df) basis set, to provide a uniform and systematic framework for comparing these species. Three types of Br—O bonds have been found, with different characteristics of strength and electron density. The results are compared with those recently found for the Cl—O bond in chlorine oxides.Key words: bromine oxides, bond electronic structure.

The determination of force constants from isotopic frequencies using parameter representation

1973 ◽  
Vol 16 (1) ◽  
pp. 149-157 ◽  
Author(s):  
T.R. Ananthakrishnan ◽  
C.P. Girijavallabhan ◽  
G. Aruldhas
Keyword(s):  
Force Constants ◽  
Parameter Representation
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