s-p分開型INDO分子軌域及其σ及π鍵參數之分開研究

s-p Separation Model INDO-MO and to Study Its Modilication of σ and π Bond Parameters

陳成(Cheng Chen) ； 魯建華(Gin-Hwa Lu)

《化學》 45卷4期 (1987/12) Pp. 161-167

https://doi.org/10.6623/chem.1987039

摘要

為了修正吾人提出之s-p分開型INDO分子軌域法^((1))計算中含多鍵分子計算結果上之缺失，特比照CNDO/S^((2-3))及INDO/S^((4-5))等分子軌域法常用的觀念，提出β_(2p)之σ及π鍵參數分開法。並以C, N及O三元素為研究的對象。以新建立的各鍵參數進行雙原子及簡單多原子分子之分子軌域計算。求得之分子游離能，偶極矩及電子組態等結果比β_(2p)未分開前^((1))有明顯的進步而多半接近實驗值。該等結果更證實了吾人新提出之s-p分開型INDO分子軌域法^((1))在理論上及應用上的價值。

並列摘要

In order to modify our newly developed s-p Separation model INDO-MO method for its better calculation in the case of the molecules with multiple bond, and similar to the MO methods of CNDO/S and INDO/S, we proposeβ_(2p)^σ; and β_(2p)^x separation method for 2p orbitals of the elements, C, N and O in this work. With these newly developed bond parameters, our MO calculation has been preformed for the related diatomic and polyatomic molecules. In this modified calculation, there are prominent improvements in the results of ionization potential, dipole moment and electronic configuration, and most of the new results are closer to the related experimental values than the old calculation with singleβ_(2p). All the evidences of this work also show that our newly developed s-p separation model INDO-MO method is valuable from both theoretical and practical points of view.