HCS自由基超精细结构的密度泛函理论计算

Hyperfine Structure in the HCS Radical: DFT B3LYP Calculations

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 ex- perimental 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.