CAS Calculation of the Excited States of the Methylthio Neutral Radical and Its Ions.
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SUBMITTER: Li B
PROVIDER: S-EPMC7528163 | biostudies-literature | 2020 Sep
REPOSITORIES: biostudies-literature
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CAS Calculation of the Excited States of the Methylthio Neutral Radical and Its Ions.
Li Butong B Li Lulin L Wang Yu Y Peng Ju J
ACS omega 20200918 38
The complete active space (CASSCF) and the multiconfiguration second-order perturbation theory (CASPT2) calculations with 6-311++G(3df,3pd) gauss basis sets are performed for several electronic states of the methylthio neutral radical and its cation and anion. Twenty-two electronic states are optimized in the <i>C</i> <sub><i>s</i></sub> point group. Through the vertical promotion calculations, the absorption spectral is simulated for the neutral radical. Furthermore, through the energy comparis ...[more]
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