High level ab initio study of the structure and vibrational spectra of HO(2)NO(2)

The Journal of Chemical Physics
Jamie MatthewsJoseph S Francisco

Abstract

A high-level ab initio study has been performed on the conformational structure and vibrational spectra of HO(2)NO(2). Calculations carried out with coupled-cluster methods using a series of Pople and Dunning basis sets reveal that there is a significant basis set dependence on the predicted ab initio structure. Higher angular momentum basis sets are shown to be necessary in order to bring the calculated structure into agreement with experimental rotational constants. Harmonic vibrational frequencies of HO(2)NO(2) are computed at the CCSD(T)/aug-cc-pVTZ level of theory while the corresponding vibrational anharmonicities are calculated at the MP2/cc-pVTZ level. In addition, the absorption cross sections of OH stretching overtones in HO(2)NO(2) are calculated using a dipole function computed at the QCISD level of theory and found to be in good agreement with the available experimental data.

References

Jul 23, 2004·The Journal of Chemical Physics·Jamie MatthewsJoseph S Francisco

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Citations

Aug 30, 2008·The Journal of Physical Chemistry. a·Harald StarkA R Ravishankara
Apr 8, 2009·The Journal of Physical Chemistry. a·Robert J Buszek, Joseph S Francisco
Oct 26, 2007·The Journal of Physical Chemistry. a·Bradley A FlowersWilliam R Simpson

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