Many‐body calculations on molecules with second‐row atoms: H2S and H2CS
Many‐body calculations on molecules with second‐row atoms: H2S and H2CS
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具有第二行原子的分子的多体计算：H2S 和 H2CS
DOI：
10.1063/1.433827
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发表时间：
1977
影响因子：
4.4
通讯作者：
G. Diercksen
中科院分区：
文献类型：
--
作者：
W. Niessen;L. Cederbaum;W. Domcke;G. Diercksen
用多体格林函数法计算了H2S和H2CS的电离势。与第一排原子相比，电荷云漫射部分的相关能变化需要扩展极化函数基。当考虑f型函数时，计算得到的H2S电离势与实验值一致，在0.1 eV以内。除了可能发生预解离的第4波段外，H2CS的电离势与最近测定的实验值吻合得很好。H2CS和H2CO的离子态排列顺序相同。计算了H2CS光电子能谱中的振动结构。
The ionization potentials of H2S and H2CS are calculated by a many‐body Green’s function method. Correlation energy changes in the diffuse part of the charge cloud require an extension of the polarization function basis compared to the first row atoms. When f‐type functions are included all calculated ionization potentials of H2S agree with the experimental values to within 0.1 eV. The ionization potentials of H2CS agree satisfactorily with the recently determined experimental values except for the fourth band where possibly predissociation occurs. The ordering of the ionic states is the same for H2CS as for H2CO. The vibrational structure in the photoelectron spectrum of H2CS is computed.