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本文采用入外电场微扰的量子化学方法计算了直链共轭多烯H(?)CH=CH(?)_nH(n=1,2,…,15)电子的极化率.取乙烯电子的极化率.α(1)为参照值,首次运用关系式.α(n)=α(n).α(1)·n分析了系列多烯σ,π和全价电子的极化率随n增大的变化规律.结果表明,随着n的增大,α~σ(n)始终接近于1,即有α~σ(n)=α~σ(1).n;而α~π(n)开始增大明显,然后增幅逐渐降低,当n达某一值n_0后趋于一极限,即有:nα~π(n-l),当n(?)n_0后,α~π(n)=α~π(n_0)α~π(1)·; 全价电子情况同π电子.文中用电子分布重心的位移图象描述了这一结论.
In this paper, we have calculated the polarizability of H (CH) CH = CH (?) _ NH (n = 1,2, ..., (1) as the reference value, the relationship was first used. Α (n) = α (n). Α (1) · n The polarizabilities of the series of polyene σ, π and the full- (N) = α ~ σ (1) .n, and α ~ σ (n) = α ~ σ (1) · n. The results show that with the increase of n, π (n) starts to increase significantly, and then the amplitude decreases gradually. When n reaches a certain value n_0, it tends to a limit, that is: n ~ n_0 α ~ π (n) = a ~ π 1) · n, and α ~ π (n)> α ~ π (nl), α ~ π (n) = α ~ π (n_0) α ~ π The valence electron condition is the same as the π electron. This paper describes this conclusion by using the displacement image of the center of electron distribution.