Acta Phys. -Chim. Sin. ›› 1999, Vol. 15 ›› Issue (08): 673-675.doi: 10.3866/PKU.WHXB19990801

• Communication •     Next Articles

Hyperfine Structure in the HCS Radical:DFT B3LYP Calculations

 Chen Bo-Zhen, Huang Ming-Bao   

  1. Graduate School,University of Science and Technology of China,Beijing 100039
  • Received:1999-04-06 Revised:1999-05-27 Published:1999-08-15
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Abstract:

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.

Key words: HCS radical, Hyperfine structure, DFT B3LYP