Infrared spectra calculated by quantum chemistry with anharmonic corrections: Application to hydrogen-bonded complexes of nitric acid with various bases

Hydrogen-bonded complexes N 2·HNO 3, OC·HNO 3 and H 2O·HNO 3 have been studied by means of quantum chemistry methods with electron correlation treatment at the MP 2 level with two basis sets and in the framework of the density functional method with four basis sets. Their vibrational spectra have be...

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Bibliographic Details
Published in:Chemical physics 2005-07, Vol.314 (1), p.159-171
Main Author: Bouteiller, Y.
Format: Article
Language:English
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Summary:Hydrogen-bonded complexes N 2·HNO 3, OC·HNO 3 and H 2O·HNO 3 have been studied by means of quantum chemistry methods with electron correlation treatment at the MP 2 level with two basis sets and in the framework of the density functional method with four basis sets. Their vibrational spectra have been investigated both at the harmonic and anharmonic levels and the results are compared to available experimental data obtained using by matrix isolation infrared spectroscopy. A comparison of the results is made with the scaling factor method. It is shown that anharmonic corrections on the whole spectra give an unprecedented level of accuracy.
ISSN:0301-0104
DOI:10.1016/j.chemphys.2005.01.031