COMP 110 |
| Recently, it was found that the potential enery surface of halomethane cation can be affected by spin-orbit effects. The spin-orbit lower state was specified by spin-orbit DFT (SODFT) method. However, the upper state cannot be found by both SODFT and TDDFT. In this study, we have investigated the lower and upper spin-orbit states of the chloroiodomethane cation using spin-orbit ab initio calculations. The energy splitting between the lower and the upper state is in good agreement with the experiment.
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Bold Predictions in Theoretical Chemistry: A Poster Session in Honor of One of the Boldest, Bill Goddard, on the Occasion of his 70th Birthday
7:30 PM-9:30 PM, Sunday, August 19, 2007 BCEC -- Exhibit Hall - B2, Poster
Division of Computers in Chemistry |