Gorman C B, Marder S R
Jet Propulsion Laboratory, California Institute of Technology, Pasadena, CA 91109, USA.
Proc Natl Acad Sci U S A. 1993 Dec 1;90(23):11297-301. doi: 10.1073/pnas.90.23.11297.
A computational method was devised to explore the relationship of charge separation, geometry, molecular dipole moment (mu), polarizability (alpha), and hyperpolariz-abilities (beta, gamma) in conjugated organic molecules. We show that bond-length alternation (the average difference in length between single and double bonds in the molecule) is a key structurally observable parameter that can be correlated with hyperpolarizabilities and is thus relevant to the optimization of molecules and materials. By using this method, the relationship of bond-length alternation, mu, alpha, beta, and gamma for linear conjugated molecules is illustrated, and those molecules with maximized alpha, beta, and gamma are described.
设计了一种计算方法来探究共轭有机分子中电荷分离、几何结构、分子偶极矩（μ）、极化率（α）和超极化率（β、γ）之间的关系。我们表明，键长交替（分子中单键和双键之间长度的平均差异）是一个关键的可通过结构观测的参数，它可以与超极化率相关联，因此与分子和材料的优化相关。通过使用这种方法，阐明了线性共轭分子的键长交替、μ、α、β和γ之间的关系，并描述了那些α、β和γ最大化的分子。
