期刊
JOURNAL OF PHYSICAL CHEMISTRY B
卷 111, 期 42, 页码 12053-12058出版社
AMER CHEMICAL SOC
DOI: 10.1021/jp072032f
关键词
-
Quantum chemical calculations of undistorted poly(phenylene vinylene) chains at zero temperature exhibit chromophores which are delocalized over the whole polymer. We demonstrate with molecular dynamics simulations that chromophore localization in agreement with experiment can be obtained if the system is simulated at finite temperature. The dependence of the chromophore localization on the temperature is investigated.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据