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<X^2>、<y^2和<Z^2>;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;^(14)N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。
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-Xa-SW method. 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.-SW method, have been obtained.
出处
《高等学校化学学报》
SCIE
EI
CAS
CSCD
北大核心
1993年第3期372-377,共6页
Chemical Journal of Chinese Universities
基金
国家八五攀登计划资助
关键词
单电子性质
吡啶
苯
哌嗪
吡咯
One-electron property, SCF-Xα-SW method, Planar organic molecule
