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- W2065860143 abstract "Molecular geometry optimization of X̃1A1 ground and several singlet and triplet excited states of SiCl2 have been carried out at the RHF SCF level with 6-31G* basis set. For the ground 1A1 state, the computed bond length (R(Si-Cl) = 2.096 Å), bond angle (∠ClSiCl = 101.19°) and harmonic vibrational frequencies (ν1 = 530.9, ν2 = 212.8 and ν3 = 521.1 cm−1) are all in good agreement with the experimental values reported. The calculated electronic excitation energy of 30677 cm−1 for the Ã1B1-X̃1A1 transition also compares well with the experimental value of ≈ 30000 cm−1." @default.
- W2065860143 created "2016-06-24" @default.
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- W2065860143 date "1986-01-01" @default.
- W2065860143 modified "2023-09-23" @default.
- W2065860143 title "AB initio molecular orbital studies of the structural and spectral properties of dichlorosilylene, SiCl2" @default.
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- W2065860143 doi "https://doi.org/10.1016/0009-2614(86)87016-6" @default.
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