Transition Energies and Electronic Spectra for the NO2 System.
Abstract
Ab initio calculations of higher accuracy than previously done have been performed on NO2. The improvements include the use of a basis set which is larger than was previously used, more extensive treatment of molecular correlation, and variation of bond lengths and angles for all the lowlying electronic states. The wavefunctions used in the computations were obtained by use of the Optimized Valence Configuration (OVC) multiconfigurational self-consistent field (MCSCF) methods of Das and Wahl.
Document Details
- Document Type
- Technical Report
- Publication Date
- Sep 17, 1974
- Accession Number
- ADA010542
Entities
People
- A. C. Wahl
- G. Das
Organizations
- Argonne National Laboratory