在密度泛函(DFT)和含时密度泛函(TDDFT)的理论基础上对宽度上含有8个zigzag链的石墨烯条带(8-ZGNR)的基态和激发态的性质进行了理论研究,着重考察了长度及电场的影响.
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... 《河南师范大学学报:自然科学版》 2008年第36卷第2期 摘 要: 利用含时密度泛函(Time-Dependent Density Functional Theory,TDDFT)方法在6-311++g**基组水平上研究了外电场对碳原子线前十个激发态特性和能级分布的影响.
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和含时密度泛函 Time-dependent density functional theory ; TD-DFT
利用含时密度泛函 Time-Dependent Density Functional Theory ; TDDFT
含时密度泛函理论 TDDFT
采用含时密度泛函理论 time-dependent density functional theory ; TD-DFT
含时密度泛函理论方法 TDDFT
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
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。
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.
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。
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.
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