A NON-EMPIRICAL SCF MO STUDY ON THE GROUND STATE AND FIRST TRIPLET STATE POTENTIAL ENERGY SURFACES OF SIMPLE THIOCARBONYLS |
| |
| Authors: | Paul G Mezey Ronald P Steer Anil Kapur |
| |
| Institution: | Department of Chemistry and Chemical Engineering , University of Saskatchewan , Saskatoon, Canada |
| |
| Abstract: | Abstract Simple thiocarbonyls are planar in their electronic ground states but, by anology with the corresponding carbonyls, are expected to be non-planar in their S1 and T1 states.(1,2) Theoretical studies on the excited state geometries of these molecules are of particular interest, since the calculated potential energy surfaces may aid the interpretation of their highly structured T1 ← So and Sl ← So absorption spectra. |
| |
| Keywords: | |
|
|
