The structure of CCH+

摘要

Molecular orbital theory is used to examine relative energies of lowhyphen;lying electronic states of the ethynyl cation CCH+. A triplet3ruis found to be the ground state at the highest level of theory with another triplet3Jminus;only 2.4 kcal/mole higher in energy. The closedhyphen;shell1J+state lies 59 kcal/mole above the ground state.