Theoretical studies of isomers of C3H2 using a multiconfigurational approach
Theoretical studies of isomers of C3H2 using a multiconfigurational approach
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使用多构型方法对 C3H2 异构体进行理论研究
DOI：
10.1007/s002140000179
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发表时间：
2000
影响因子：
1.7
通讯作者：
B. Roos
中科院分区：
文献类型：
--
作者：
Mercedes Rubio;Jonna C. Stålring;Anders Bernhardsson;R. Lindh;B. Roos
C3H2异构体是星际空间中的重要分子。了解它们的电子结构对解释星际光谱有很大的帮助。在C3H2异构体的理论研究中，由于许多异构体是卡宾或双基，所以多构型处理是很有意义的。我们对所有可能的C3H2异构体进行了这样的研究。计算了它们的电子光谱和振动光谱的最重要特征。回顾了以前的理论研究，结果表明，本研究得到的单重态和三重态的稳定性级数与大多数以前的研究结果相同。
The C3H2isomers are important molecules in interstellar space. An understanding of their electronic structure can contribute significantly to the interpretation of interstellar spectra. In a theoretical study of the C3H2isomers a multiconfigurational treatment is of interest because many of the isomers are carbenes or diradicals. We present such an investigation of all possible C3H2isomers. The most important features of their electronic and vibrational spectra are calculated. Earlier theoretical studies are reviewed and it is shown that the present study yields the same order of stability for the singlet and triplet states as most previous studies.