Duschinsky相关论文
采用理论方法正确模拟有机分子的精细电子光谱有一定难度。这里我们介绍一种可以计算有机大分子精细电子光谱的有效方法，并将其应用......
Promoting-mode free formalism for excited state radiationless decay process with Duschinsky rotation
In the present work, through the path integral of Gaussian type correlation function, a new formalism based on Fermi-Gol......
本文通过对荣华二采区10...
In harmonic approximation,the vibrationally resolved S1?S0 electronic absorption and emission spectra of 7,8-benzoquinol......
本文应用量子化学密度泛函和含时密度泛函B3LYP、BHandHLYP和PBEO三种杂化泛函方法,分别对锌卟啉和卟吩的分子平衡几何结构,振动频......
本文采用密度泛函理论中的B3LYP、BHandHLYP和PBEO三种杂化泛函方法,分别对卟啉的衍生物卟啉烯(Pc)、镁卟啉(MgP)、锌四氮杂卟啉(Z......
