全鍵式ZDO-MO及多環芳香烴分子的游離能

All Bond Model ZDO-MO and the Ionization Potatial of Polycyclic Aromatic Hydrocarbons

陳成(Cheng Chen)

《化學》 69年3&4期 (1980/12) Pp. 80-83

https://doi.org/10.6623/chem.1980016

摘要

全鍵式ZDO-MO除如參考文獻(1)至(5)所述可對長區間鍵結(long range bonding)及反應位向等有特殊推測之功能外，其有關軌域能量計算亦深具可靠性。本文印證此事實，特應用Koopman理論以二十六個不同的多環芳香烴之分子軌域能推算第一游離能並以此與參考文獻中之實驗值及計算值比較。大部分結果均證實本計算頗爲成功。

並列摘要

The all bond model ZDO-MO method is not only capable to treat and to predict the special problems of long range bonding and reaction selectivity as shown in References 1-5, but the orbital energy calculation are also quite reliable. In This article, this method and the Koopman's theory are sellected for the first ionization potential calculation of the twenty six different poly-cyclic aromatic hydrocarbons. The most results of the calculation are very successful.