...对并五苯分子净电荷分布和前线分子轨道能的影响规律,采用含时密度泛函理论(time-de-pendent density functional theory,TD-DFT)计算激发态的电子吸收光谱.
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...丁网 le excitation configurationinteraction, CIS) [19] 和含时密度泛函(Time-dependent density functional theory,TD-DFT) [20] 方法是当前较为广泛使用的计算激发态电子结构和激发能 的方法。
基于2个网页-相关网页
...对并五苯分子净电荷分布和前线分子轨道能的影响规律,采用含时密度泛函理论(time-de-pendent density functional theory,TD-DFT)计算激发态的电子吸收光谱.
基于2个网页-相关网页
...对并五苯分子净电荷分布和前线分子轨道能的影响规律,采用含时密度泛函理论(time-de-pendent density functional theory,TD-DFT)计算激发态的电子吸收光谱.
基于2个网页-相关网页
TD-DFT方法 TD-DFT method
TD DFT 时间相关密度泛函理论
DFT and TD-DFT DFT和TD
TD-DFT calculation 含时密度泛函理论
the td-dft method 含时密度泛函方法
The electronic excited-state conformations and vibrational absorption spectra of hydrogen-bonded systems are calculated by the TDDFT method.
我们使用含时密度泛函理论方法计算了该体系的激发态构型、电子光谱和红外光谱。
参考来源 - 氨基邻苯二甲酰亚胺体系的激发态氢键动力学·2,447,543篇论文数据,部分数据来源于NoteExpress
Spectroscopic properties of selected systems have been investigated by time dependent density functional theory (TD-DFT).
体系光谱计算采用时间依赖的密度泛函方法(TD-DFT)。
At the TD-DFT level, absorptions and phosphorescence properties of the studied molecules were calculated on the basis of the optimized ground - and excited-state geometries, respectively.
在含时密度泛函方法水平上,我们以分子的基态、激发态优化几何为基础分别研究了它们的吸收和磷光性质。
The time-dependent DFT (TD-DFT), CIS and TD-HF studies have been performed on the UV-spectrum of phenanthrene. Based on the optimized geometries, the vertical excitation energies were calculated.
用含时密度泛函理论TD DFT及组态相关CIS、含时td HF方法对菲的UV光谱进行了理论研究,在几何构型优化的基础上,计算了其垂直电子激发能。
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