Potential energy surfaces for simple chemical reactions: Li + F2 → LiF + F
✍ Scribed by G.G. Balint-Kurti; M. Karplus
- Publisher
- Elsevier Science
- Year
- 1971
- Tongue
- English
- Weight
- 772 KB
- Volume
- 11
- Category
- Article
- ISSN
- 0009-2614
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📜 SIMILAR VOLUMES
u= I,2 and 3) reported by Neumark et al. (
## Abstract Review: 92 refs.
State-resolved integral and differential cross sections have been calculated for the F+ H2 ( v= 0 ) +HF+ H reaction by using the method of quasiclassical trajectories (QCT). The trajectories were run on the two latest versions (SSEC and 6SEC) of a partly ab initio potential energy surface. Dynamical
## Abstract Potential energy surfaces form a central concept in the application of electronic structure methods to the study of molecular structures, properties, and reactivities. Recent advances in tools for exploring potential energy surfaces are surveyed. Methods for geometry optimization of equ
A new potential energy surface (called 6SEC) obtained by iterative refinement of the previously published SSEC surface is presented. The new surface was obtained using accurate threedimensional quantum mechanical scattering calculations to test the effects of various modifications of the SSEC surfac