改进的Hückel分子轨道方法(Ⅶ)—关于直链交替烯烃的一些研究

高等学校化学学报 ›› 1986, Vol. 7 ›› Issue (1): 77.

改进的Hückel分子轨道方法(Ⅶ)—关于直链交替烯烃的一些研究

任德厚, 林惠心

西北大学化学系

收稿日期:1984-07-16 出版日期:1986-01-24 发布日期:1986-01-24

The Modified H uckel Molecular Orbital Method (Ⅶ)—Studies on Linear Alternant Polyenes

Ren Dehou, Lin Huixin

Department of Chemistry, Northwest University, Xi'an

Received:1984-07-16 Online:1986-01-24 Published:1986-01-24

摘要/Abstract

摘要： 我们对丁二烯进行的计算,在键长与键级的对应关系方面已取得了满意的结果^[1]。直链交替烯烃的电子光谱、自由电子模型与HMO理论曾分别给出预示直链交替烯烃最大吸收波长的公式^[2]。

Abstract: In this paper, we reported a modified Huckel molecular orbital (MHMO) method, which is driected to the calculations for linear alternant polyenes.MHMOcalculations for linear alternant polyenes with n_c =4-50 were carried out by DJS-21 electronic digital computer. we have obtained pi-electron energies, MHMOcoefficients, et al.. Comparison of predicted and observed longest-wave length absorptions (or wave numbers) for linear alternant polyenes shows fair agreement with experiment. These predicted results are close to that which is calculated by the SCF MO. It is a most distinct improvement compared with HMO.

TrendMD:

任德厚, 林惠心. 改进的Hückel分子轨道方法(Ⅶ)—关于直链交替烯烃的一些研究. 高等学校化学学报, 1986, 7(1): 77.

Ren Dehou, Lin Huixin . The Modified H uckel Molecular Orbital Method (Ⅶ)—Studies on Linear Alternant Polyenes. Chem. J. Chinese Universities, 1986, 7(1): 77.