Fully relativistic coupled cluster treatment for parity-violating energy differences in molecules.
Fully relativistic coupled cluster treatment for parity-violating energy differences in molecules.
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DOI：
10.1103/physrevlett.85.3105
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发表时间：
2000-10
影响因子：
8.6
通讯作者：
J. Thyssen;J. K. Laerdahl;P. Schwerdtfeger
中科院分区：
文献类型：
--
作者：
J. Thyssen;J. K. Laerdahl;P. Schwerdtfeger
采用完全相对论的四分量多体微扰和耦合团簇电子结构计算，包括电弱中性电流修正，用于研究手性分子中的宇称违反效应。对于手性分子H2O2和H2S2，证明了电子相关对违反奇偶的能量位移的贡献很小，但严重依赖于分子的几何形状。
Fully relativistic four-component many-body perturbation and coupled cluster electronic structure calculations including electroweak neutral current corrections are presented for a study of parity-violating effects in chiral molecules. For the chiral molecules H2O2 and H2S2, it is demonstrated that electron correlation contributions to the parity-violating energy shifts are small but critically dependent on the molecular geometry.