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Citation: Chen Bo-Zhen, Huang Ming-Bao. Hyperfine Structure in the HCS Radical:DFT B3LYP Calculations[J]. Acta Physico-Chimica Sinica, ;1999, 15(08): 673-675. doi: 10.3866/PKU.WHXB19990801 shu

Hyperfine Structure in the HCS Radical:DFT B3LYP Calculations

1.
Graduate School,University of Science and Technology of China,Beijing 100039

Received Date: 6 April 1999
Available Online: 15 August 1999

The DPT B3LYP calculations predict isotropic proton hyperfine coupling constant A (H) value of 127. 4 MHz for the HCS radical, in excellent agreement with the recently reported experimental value of 127.427 MHz. The B3LYP calculations confirm the experimental fact that the A (H) value of HCS is much smaller than the A (H) values of HCO, HSiS, and HSiO, for which we present a simple explanation on the basis of the analysis of spin densities.
- HCS radical,
- Hyperfine structure,
- DFT B3LYP
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