原子轨道
分子轨道
胸腺嘧啶
电子结构
自然键轨道
电子系统
化学
密度泛函理论
原子物理学
计算化学
化学物理
物理
DNA
分子
量子力学
电子
工程类
生物化学
电子工程
作者
Jian‐Hao Li,Jeng-Da Chai,Guang‐Yu Guo,M. Hayashi
标识
DOI:10.1016/j.cplett.2011.08.066
摘要
We show that the origin of electronic transitions of molecular many-body systems can be revealed by a quantified natural transition orbitals (QNTO) analysis and the electronic excitations of the total system can be mapped onto a standard orbitals set of a reference system. We further illustrate QNTO on molecular systems by studying the origin of electronic transitions of DNA moiety, thymine and thymidine. This QNTO analysis also allows us to assess the performance of various functionals used in time-dependent density functional response theory.
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