Ab initio potential energy surfaces for unimolecular reactions during thermal conversion of acetylene
- 1 March 1993
- journal article
- Published by Elsevier BV in Journal of Molecular Structure: THEOCHEM
- Vol. 280 (1), 133-137
- https://doi.org/10.1016/0166-1280(93)87103-k
Abstract
No abstract availableKeywords
This publication has 10 references indexed in Scilit:
- Theoretical study on the hydrogen migration reactions in ground state vinyl fluoride: Basis set and correlation energy effectsChemical Physics Letters, 1990
- Ab initio investigations on the energetics of starting reactions during the thermal conversion of acetyleneJournal of Molecular Structure: THEOCHEM, 1989
- Pyrolysis of acetylene: a thermal source of vinylideneJournal of the American Chemical Society, 1987
- Excited‐State PotentialsAdvances in Chemical Physics, 1987
- Transition Structure Computations and their AnalysisAdvances in Chemical Physics, 1987
- Vinylidene: Potential energy surface and unimolecular reaction dynamicsThe Journal of Chemical Physics, 1984
- The vinylidene-acetylene isomerization barrierChemical Physics Letters, 1981
- Electron correlation theories and their application to the study of simple reaction potential surfacesInternational Journal of Quantum Chemistry, 1978
- The vinylidene-acetylene rearrangement. A self-consistent electron pairs study of a model unimolecular reactionJournal of the American Chemical Society, 1978
- The intrinsic reaction coordinate. An a b i n i t i o calculation for HNC→HCN and H−+CH4→CH4+H−The Journal of Chemical Physics, 1977