Ab initio studies of X- 3 and X3 (X=F, Cl)
Ab initio studies of X- 3 and X3 (X=F, Cl)
复制标题
X- 3 和 X3 (X=F, Cl) 的从头算研究
DOI：
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发表时间：
1993
期刊：
影响因子：
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通讯作者：
Edmond P. F. Lee
中科院分区：
文献类型：
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作者：
T. G. Wright;Edmond P. F. Lee
采用从头计算方法，采用MP2、CISD和CASSCF等多种基组和相关方法，对F- 3、Cl- 3、F3和Cl 3的电子结构、优化几何构型和谐振频率进行了研究.对于阴离子，闭壳层单重态基态得到了相当一致的结果。然而，对于中性三卤原子的开壳层二重态和阴离子的三重态，优化的几何构型和计算的谐波振动频率被发现是相当依赖于基组和方法的。基于单一构型的计算对于中性三卤原子是不够的，中性三卤原子及其阴离子的各种开壳层态的电子结构相当复杂。讨论了基组大小、动态和非动态电子关联对各种电子结构的不同影响，得到了优化的几何构型和计算的谐波振动频率。
The electronic structures, optimized geometries and harmonic vibrational frequencies of F- 3, Cl- 3, F3 and Cl3 have been studied by ab initio calculations, using various basis sets and different correlation methods, including MP2, CISD and CASSCF. For the anions, reasonably consistent results were obtained for the closed-shell singlet ground states. However, for the open-shell doublet states of the neutral trihalogens and the triplet states of the anions the optimized geometries and hence the computed harmonic vibrational frequencies were found to be rather basis set and method dependent. Calculations based on a single configuration are inadequate for the neutral trihalogens, and the electronic structures of the various open-shell states of both the neutral trihalogens and their anions are rather complex. The different effects due to basis set size and dynamic and non-dynamic electron correlation on the various electronic structures, optimized geometries and computed harmonic vibrational frequencies obta...