Articles you may be interested inAccurate ab initio ro-vibronic spectroscopy of the X ̃ 2 Π CCN radical using explicitly correlated methods An ab initio study of the vibronic, spin-orbit, and magnetic hyperfine structure in the X Π 2 electronic state of NCO An ab initio study of the hyperfine structure in the X 2 Π electronic state of CCCH Ab initio study of the vibronic and spin-orbit structure in the X 2 Π electronic state of CCCH Potential energy surfaces for the electronic states of the HCCS radical correlating at linear nuclear arrangement with the A 2 ⌸ state are calculated by means of an extensive ab initio approach. They are used to compute the vibronic and spin-orbit structure of the A 2 ⌸ -X 2 ⌸ electronic transition. These calculations are carried out by means of a new variational approach based on the use of normal bending coordinates. The results of calculations question various interpretations of the available experimental data; on the other hand they do not offer reliable explanation of all features observed, pointing in this way at the shortages of the present, as well as of previous theoretical handling of the problem in question.
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