物理化学学报 >> 1999, Vol. 15 >> Issue (08): 673-675.doi: 10.3866/PKU.WHXB19990801

通讯    下一篇

HCS自由基超精细结构的密度泛函理论计算

陈波珍, 黄明宝   

  1. 中国科学技术大学研究生院,北京 100039
  • 收稿日期:1999-04-06 修回日期:1999-05-27 发布日期:1999-08-15
  • 通讯作者: 黄明宝

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
  • Contact: Huang Ming-Bao

关键词: HCS自由基, 超精细结构, 密度泛函理论

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