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- W2356226144 abstract "By means of DFT,CCSD(T) and CASPT2 calculation,the alkaline earth metal-thiols MSH(M= alkaline earth metal),including equilibrium geometry,vibrational frequency,vertical excitation energy,were studied extensively.The results show that the equilibrium geometry of ground state MSH are all bent and the geometry parameter and rotational constants of MSH are in good agreement with experimental values.The excitation energies of 22A′←X2A′,12A″←X2A′and 32A′←X2A′ transition in CaSH are predicted to be 2.00,2.06 and 2.33 eV and the excitation energies of 22A′←X2A′,32A′←X2A′ and 12A″←X2A′ transition in SrSH are predicted to be 1.76,1.84 and 1.85 eV,which agrees with observed values." @default.
- W2356226144 created "2016-06-24" @default.
- W2356226144 creator A5039580887 @default.
- W2356226144 date "2008-01-01" @default.
- W2356226144 modified "2023-09-24" @default.
- W2356226144 title "Theoretical Study on Electronic Excited States for Alkaline Earth Metal-thiols MSH(M=Mg,Ca,Sr)" @default.
- W2356226144 hasPublicationYear "2008" @default.
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