The earlier developed diatomics-in-molecules DIM model structure for ammonia is used to design a model potential energy surface describing the hydrogen ãbstraction from H᎐NH in the A state. The adequate model representation of the 2 dissociation process serves to illustrate that even a DIM model of
Theoretical calculations of the quartet potential energy surfaces in the NH+ + H2 system
✍ Scribed by Rudolf Polák; Ivana Paidarová; Philip J. Kuntz
- Publisher
- Elsevier Science
- Year
- 1993
- Tongue
- English
- Weight
- 722 KB
- Volume
- 178
- Category
- Article
- ISSN
- 0301-0104
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To provide a potential energy surface (PES) for a three-dimensional vibrational model of the dissociation dynamics of ammonia in the A state, accurate MRD-CI computations were carried out for a wide range of displacements in the out-of-plane and in-plane bending coordinates along the H-NH2 dissociat
The structures, energetics, spectroscopies, and isomerization of the doublet Si 2 PO radical are explored at various levels. At the UB3LYP/6-311+G(2df) level, a total of 12 minimum isomers and 15 interconversion transition states are located. Four cyclic isomers are found to be thermodynamically and
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