吡啶、苯、哌嗪、吡咯和咪唑分子的单电子性质

高等学校化学学报 ›› 1993, Vol. 14 ›› Issue (3): 372.

吡啶、苯、哌嗪、吡咯和咪唑分子的单电子性质

王义¹, 孙家锺²

1. 北京应用物理与计算数学研究所, 北京 100088;
2. 吉林大学理论化学研究所, 长春

收稿日期:1992-01-22 修回日期:1992-12-29 出版日期:1993-03-24 发布日期:1993-03-24
通讯作者: 王义
基金资助:
国家八五攀登计划资助

One-electron Properties of Pyridine, Benzene, Pyrazine, Pyrrole, and Imidazole

WANG Yi¹, SUN Jia-Zhong²

1. Institute of Applied Physics and Computational Mathematics, Beijing, 100088;
2. Institute of Theoretical Chemistry, Jilin University, Changchun

Received:1992-01-22 Revised:1992-12-29 Online:1993-03-24 Published:1993-03-24

摘要/Abstract

摘要： 本文在Case和Karplus的电荷分割近似下利用改进的重叠模型SCF-X_aSW方法的分子轨道波函数重新计算了吡啶、苯、哌嗪、吡咯和咪唑5个分子的单电子性质,即分子电荷分布的二次矩<X²>、<y²和<Z²>;原子核附近的电荷密度δ;平均值<r^-1>;电偶极矩μ;电四极矩θ;对磁化率的抗磁贡献X^d;¹⁴N和²D四极矩耦合常数.本文结果比原有的重叠模型计算结果有一定改进。

关键词: 单电子性质, SCF-X_&alpha, -SW法, 平面有机分子

Abstract: The one-electron properties- (a) the second moments of the molecular charge distribution <x²>, <y²>, and <z²> ; (b) the charge density distribution about the atomic nuclei δ; (c) the expection value <r^-1>; (d) the dipole moment μ; (e) quadrupole moment θ, of pyridine, benzene, pyrazine, pyrrole, and imidazole are recalculated with the one-electron wave functions of the improved SCF-X_α-SWmethod.The Charge-Partitioning Approximation of Case et al.has been used in the calculation.Some improvements in the calculational results, relative to the original SCF-X_α-SWmethod, have been obtained.

Key words: One-electron property, SCF-X_α-SW method, Planar organic molecule

TrendMD:

王义, 孙家锺. 吡啶、苯、哌嗪、吡咯和咪唑分子的单电子性质. 高等学校化学学报, 1993, 14(3): 372.

WANG Yi, SUN Jia-Zhong. One-electron Properties of Pyridine, Benzene, Pyrazine, Pyrrole, and Imidazole. Chem. J. Chinese Universities, 1993, 14(3): 372.