Potential Energy Surfaces and Dynamics for High Energy Species
Abstract
The stability of the asymmetric dimer of NO (a-N2-02: 3) with respect to spin forbidden radiationless decay has been investigated. The spin-allowed decay channel a N2O2(1A')-> N2O(X1 +) +O(1D) is endoergic. However, the spin forbidden spin decay channel a-N2O2(1A)- > N2O9X1 +) + O(EP) is exoergic. Large-scale multi-reference CI wave functions, approximately 300,000 - 1,400,000 configuration state functions, based on double zeta plus polarization and triple zeta plus polarization bases sets were used to study this process. The minimum energy crossing point of the ground singlet state and the lowest excited triplet state was determined, as was the interstate spin-orbit coupling. This electronic structure data was used in the context of a simple one-dimensional model to show that a N2O2 is rapidly predissociated to N2O(X1 +) + O(3P), This means a-N2O2 is not a good HEDM candidate, despite the high energy content of this compound.
Document Details
- Document Type
- Technical Report
- Publication Date
- Mar 14, 2000
- Accession Number
- ADA376093
Entities
People
- Mark S. Gordon
Organizations
- Iowa State University