Vibrational analysis of trans‐stilbene in the excited singlet state by time‐dependent density functional theory: calculations of the Raman, infrared, and fluorescence excitation spectra
Vibrational analysis of trans‐stilbene in the excited singlet state by time‐dependent density functional theory: calculations of the Raman, infrared, and fluorescence excitation spectra
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DOI：
10.1002/jrs.2095
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发表时间：
2008-11
影响因子：
2.5
通讯作者：
K. Tsumura;K. Furuya;A. Sakamoto;M. Tasumi
中科院分区：
文献类型：
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作者：
K. Tsumura;K. Furuya;A. Sakamoto;M. Tasumi
应用含时密度泛函理论(TD-DFT)，结合梯度的解析计算和海森矩阵的数值计算，计算了反式二苯乙烯(TSB)在最低激发态(S1)的拉曼光谱、红外光谱和荧光激发光谱。TURBOMOLE程序包已在B3LYP/6-311++G(d，p)水平上使用，所获得的结果对分析许多作者迄今获得的广泛的实验结果是有用的。在进行这类计算时，TD-DFT相对于其他方法的优势似乎在于它能够利用现有的计算资源更恰当地处理电子关联。版权所有©2008 John Wiley&Sons，Ltd.
Time-dependent density functional theory (TD-DFT), together with the analytic calculation of gradients and numerical calculation of the Hessian matrix, has been applied to calculate the Raman, infrared, and fluorescence excitation spectra of trans-stilbene (tSB) in the lowest excited singlet (S1) state. The TURBOMOLE program package has been used at the B3LYP/6-311 + + G(d,p) level, and the results obtained are found useful for analyzing a wide range of experimental results so far obtained by many authors. The advantage of TD-DFT over other methods in performing such calculations seems to lie in its capability of treating electron correlation more appropriately with computational resources currently available. Copyright © 2008 John Wiley & Sons, Ltd.