Half-projected Hartree–Fock calculations for the spectroscopic parameters, frequencies, and intensities of the torsional mode of the lowest lying singlet excited states of hydrogen peroxide
✍ Scribed by Prasanta K. Mukherjee; M. Luisa Senent; Yves G. Smeyers
- Publisher
- John Wiley and Sons
- Year
- 1999
- Tongue
- English
- Weight
- 158 KB
- Volume
- 75
- Category
- Article
- ISSN
- 0020-7608
No coin nor oath required. For personal study only.
✦ Synopsis
Quantum chemical calculations have been performed in half-projected Ž . Hartree᎐Fock HPHF and CIS approaches for estimating the energy levels of the lowest two excited states of hydrogen peroxide. Geometry optimization was performed for the respective states at the equilibrium configuration with an elaborate quadrupole-zeta basis set augmented with polarization and diffuse functions. The model of the nonrigid rotor in an anharmonic potential was used for calculating the frequencies and intensities of the torsional mode, and the spectroscopic parameters were evaluated with a view to understand more closely the vibrational structure associated with the experimental Ž . ultraviolet UV spectrum of this molecule. While the spectroscopic parameters are new, reasonably good agreement is achieved for the frequencies of the torsional mode with the existing theoretical and experimental data for the 1 1 B state.