Potential energy surfaces for the electronic states of the CCCH radical correlating at linear nuclear arrangement with the state are calculated by means of an extensive ab initio approach. They are used to compute the vibronic and spin–orbit structure of this electronic state by means of a variational approach based on the use of normal bending coordinates. The results of calculations enable a reliable interpretation of the available experimental data and offer explanation for several apparently peculiar features observed.
Topics
Potential energy surfaces
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