Department of Physics, Chemistry and Biology, Linköping University, SE-581 83 Linköping, Sweden.
J Chem Phys. 2013 Nov 21;139(19):194311. doi: 10.1063/1.4830412.
We report on the results of a systematic ab initio study of the Jones birefringence of noble gases, of furan homologues, and of monosubstituted benzenes, in the gas phase, with the aim of analyzing the behavior and the trends within a list of systems of varying size and complexity, and of identifying candidates for a combined experimental/theoretical study of the effect. We resort here to analytic linear and nonlinear response functions in the framework of time-dependent density functional theory. A correlation is made between the observable (the Jones constant) and the atomic radius for noble gases, or the permanent electric dipole and a structure/chemical reactivity descriptor as the para Hammett constant for substituted benzenes.
我们报告了对稀有气体、呋喃同系物和单取代苯的琼斯双折射的系统从头算研究结果，目的是分析一系列不同大小和复杂性的系统中的行为和趋势，并确定组合实验/理论研究该效应的候选物。在这里，我们在含时密度泛函理论的框架内使用解析线性和非线性响应函数。将可观测量（琼斯常数）与稀有气体的原子半径、或取代苯的永久电偶极矩与结构/化学反应性描述符（如 Para Hammett 常数）相关联。
