Molecular Structure of Chloral (CCl3CHO) in the Lowest Excited Singlet State |
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Authors: | V A Bataev M N Mikhailov A V Abramenkov V I Pupyshev I A Godunov |
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Institution: | (1) M. V. Lomonosov Moscow State University, Russia |
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Abstract: | The structure and the conformational behavior of the chloral CCl3CHO molecule in the lowest excited singlet state (S1) was investigated by CASSCF and CI ab initio quantum-chemical methods. It is shown that electronic excitation S1 S0 causes significant changes in the molecular structure, namely, CCl3 top rotation and pyramidalization of the carbonyl (CCHO) fragment. A relationship between the torsional and inversion vibrations of chloral in the S1 state has been found. For large-amplitude nuclear motions corresponding to the torsional and inversion vibrations, the corresponding one- and two-dimensional problems were solved. The results are compared with the experimental data and with the results of previous calculations for the lowest excited triplet (T1) state. |
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