- 作者: 陳成
- 作者服務機構: 中正理工學院應用化學研究所
- 中文摘要: The s-p separation model INDO-MO method has been introduced and developed for open and closed shell problems. In order to demonstrate the importance of .sigma.-.pi. interaction between 2p.pi. of carbon and 1s of hydrogen in this newly modified MO, we apply "McConnell Relation" to a linear correlation calculation with 122 data points of /sup 1/H hyperfine coupling constant in the cases of free radicals and ions with .pi. type SOMO (singly occupied molecular orbital). The calculated McConnell constant, Q, is equal to -24.6 gauss. The standard deviation and correlation coefficient of this statistical treatment are 1.011 gauss and 0.980, respectively. Most of the results in this calculation are reasonable.
- 英文摘要: --
- 中文關鍵字: Mcconnell Relation; Indo-Mo; Molecular Orbital Calculation
- 英文關鍵字: 麥克康乃爾關係式;分子軌域計算