New ab initio potential surfaces and three-dimensional quantum dynamics for transition state spectroscopy in ozone photodissociation
✍ Scribed by Koichi Yamashita; Keiji Morokuma; Frederic Le Quéré; Claude Leforestier
- Publisher
- Elsevier Science
- Year
- 1992
- Tongue
- English
- Weight
- 372 KB
- Volume
- 191
- Category
- Article
- ISSN
- 0009-2614
No coin nor oath required. For personal study only.
✦ Synopsis
New ab initio potential energy surfaces (PESs) of the ground and B (IB2) states of ozone have been calculated with the CASSCF-SECI/DZP method to describe the three-dimensional photodissociation process. The dissociation energy of the ground state and the vertical barrier height of the B PES are obtained to be 0.88 and 1.34 eV, respectively, in better agreement with the experimental values than the previous calculation. The photodissociation autocorrelation function, calculated on the new B PES, based on exact three-dimensional quantum dynamics, reproduces well the main recurrence feature extracted from the experimental spectra.