화학공학소재연구정보센터
Journal of Chemical Physics, Vol.117, No.9, 4233-4244, 2002
Ab initio study of the A (2)Pi-X (2)Pi electronic transition in HCCS
Potential energy surfaces for the electronic states of the HCCS radical correlating at linear nuclear arrangement with the A (2)Pi 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)Pi-X (2)Pi 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.