Coupled cluster response calculation of natural chiroptical spectra
Coupled cluster response calculation of natural chiroptical spectra
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DOI：
10.1063/1.477931
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发表时间：
1999-02-08
影响因子：
4.4
通讯作者：
Ruud, K
中科院分区：
文献类型：
--
作者：
Pedersen, TB;Koch, H;Ruud, K
我们提出的第一个耦合集团单和双的标量旋光强度和旋光强度张量的计算，这决定了各向同性和定向的电子圆二色光谱的强度，分别为（-）-反式环辛烯的乙烯发色团。还报道了普通电子吸收谱振子强度的结果。结果以图形的形式呈现为七个不同的基组和两个形式上等价的配方的强度量。理论计算结果与实验结果进行了比较。(C)1999年美国物理学会。[S0021-9606（99）30701-7]。
We present the first coupled cluster singles and doubles calculations of the scalar rotatory strength and the rotatory strength tensor, which determine the intensity of isotropic and oriented electronic circular dichroism spectra, respectively, for the ethylene chromophore of (-)-trans-cyclo-octene. Results for the oscillator strength of the ordinary electronic absorption spectra are also reported. The results are presented in pictorial form for seven different basis sets and two formally equivalent formulations of the intensity quantities. The theoretical results are compared with the experimental absorption and isotropic circular dichroism spectra of (+)-trans-cyclo-octene. (C) 1999 American Institute of Physics. [S0021-9606(99)30701-7].