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Internet Electronic Journal of Molecular Design - IEJMD, ISSN 1538-6414, CODEN IEJMAT
| ABSTRACT - Internet Electron. J. Mol. Des. November 2005, Volume 4, Number 11, 786-792 |
The Infrared and Raman Spectroscopic Signals of HF, HCl, HBr and HI
Martin Grayson
Internet Electron. J. Mol. Des. 2005, 4, 786-792
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Abstract:
The infrared and Raman spectra of HF, HCl, HBr and HI have been
calculated at SCF, DFT and MP2 levels to specifically investigate
the best method of monitoring HI, in particular in a room
temperature reaction of industrial importance where an infrared
probe might have been possible. The calculations were performing
using the frequency independent polarizabilities of the common
methods and a DALTON Raman calculation at the SCF level but
using polarizability derivatives at the laser operating frequency. For
the correlated calculations there is good agreement between
experiment and theory. SCF is wrong by the expected systematic
error on frequency but the calculations as a whole agree with the
limited experimental information on the Raman spectra. If we
consider the series of diatomic hydrides HF through HI the infrared
signal goes down to zero but the Raman signal increases giving a
clear indication of how the concentration of HI might be monitored.
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