- 作者: 陳成; 孫光中
- 作者服務機構: Institute of Applied Chemistry, Chung-Cheng Institute of Technology, Ta-His, Taoyuan, Taiwan 33509, R.O.C.
- 中文摘要:
We have recently developed a modification of the traditional semiempirical INDO-MO method especially useful for open shell problems: INDO with s-p seperation(J. Chin. Chem. Soc., 32, 385(1985)). In order to show the reliability of our MO caculation.
We are particularly interested in the unpaired electron distribution of hydrogen atoms. A linear correlation analysis between the spin density and the isotropic hyperfine coupling constant (a/sub H/) for /sup 1/H has been carried out for these radicals and ions. Most of our caculated a/sub H/'s are better than the results reported using the conventional INDO method. - 英文摘要: --
- 中文關鍵字: INDO-MO; hyperfine coupling constant.
- 英文關鍵字: INDO-MO; hyperfine coupling constant.