- 作者: 陳成 ; 丁光榮
- 作者服務機構: 中正理工學院應用化學研究所
- 中文摘要: We apply our newly developed s-p separation model INDO-MO theory to the open shell problem of organic free radicals and radical ions. The linear correlation analysis between spin densities and the related hyperfine coupling constants is preformed. To show the generality of this method for various elements, we select different sets of free radicals which contain /sup 1/H, /sup 13/C, /sup 14/N,/sup 17/O and /sup 19/F for our MO calculation. We chose the appropriate values of .beta./sup .sigma.// sub 2P/ and.beta./sup .pi.//sub 2P/ (the separated bond parameters calculated by the method described in our previous publication) and we also calibrated new geometrical parameters (bond distances and bond angles). With these new sets of parameters, many types of calculations were performed for comparison. We also compare our results with the corresponding results of the INDO-MO method of Pople et al. In all cases involving /sup 1/H, /sup 13/C, /sup 14/N,/sup 17/O and /sup 19/F our MO method gives better results. This evidence also proves that our "s-p separation model INDO-MO method" is a reasonable and useful MO method.
- 英文摘要: --
- 中文關鍵字: S-P Separation Model Indo-Mo; Hyperfine Coupling Constants Free Radical; Molecular Orbital Calculation
- 英文關鍵字: 超精細偶合常數;自由基;分子軌域計算