The structure of CCH+
- 1 April 1981
- journal article
- letter
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 74 (7) , 4213-4214
- https://doi.org/10.1063/1.441558
Abstract
Molecular orbital theory is used to examine relative energies of low‐lying electronic states of the ethynyl cation CCH+. A triplet 3ru is found to be the ground state at the highest level of theory with another triplet 3J− only 2.4 kcal/mole higher in energy. The closed‐shell 1J+ state lies 59 kcal/mole above the ground state.Keywords
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