Related Experiment Video
Updated: Aug 22, 2026

Measurement and Analysis of Atomic Hydrogen and Diatomic Molecular AlO, C2, CN, and TiO Spectra Following Laser-induced Optical Breakdown
Published on: February 14, 2014
High level ab initio study of the structure and vibrational spectra of HO(2)NO(2)
Jamie Matthews1, Amitabha Sinha, Joseph S Francisco
1Department of Chemistry and Biochemistry, University of California, San Diego, La Jolla, California 92093-0314, USA.
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.
More Related Videos
08:54Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid
Published on: January 25, 2020
11:38In situ FTIR Spectroscopy as a Tool for Investigation of Gas/Solid Interaction: Water-Enhanced CO2 Adsorption in UiO-66 Metal-Organic Framework
Published on: February 1, 2020
Related Concept Videos
Molecular Orbital Theory II
IR Spectroscopy: Hooke's Law Approximation of Molecular Vibration
According to Hooke's law, the vibrational frequency is directly proportional to the...
IR Spectrum Peak Splitting: Symmetric vs Asymmetric Vibrations
Lewis Structures of Molecular Compounds and Polyatomic Ions
2D NMR: Heteronuclear Single-Quantum Correlation Spectroscopy (HSQC)
Hybridization of Atomic Orbitals I