从耦合团簇理论中响应函数的显式连接表达式得到的自旋轨道耦合矩阵元
Spin-orbit coupling matrix elements from the explicitly connected expressions of the response functions within the coupled-cluster theory
摘要：
在这项工作中，我们提出了一个耦合集群为基础的方法来计算的自旋轨道耦合矩阵元素。采用辅助激励算子S，从耦合簇参数化的二次响应函数导出工作表达式。系统的近似提出了CCSD和CC3理论水平。通过计算Ca、Sr和Ba原子的几种电子态的寿命，用高斯基组和斯莱特基组对新方法进行了测试。结果与现有的理论和实验数据进行了比较。
英文摘要：
In this work we present a coupled cluster based approach to the computation of the spin orbit coupling matrix elements. The working expressions are derived from the quadratic response function with the coupled cluster parametrization, using the auxiliary excitation operator S. Systematic approximations are proposed with the CCSD and CC3 levels of theory. The new method is tested by computing lifetimes of several electronic states of Ca, Sr and Ba atoms, with Gaussian and Slater basis sets. The results are compared with available theoretical and experimental data.
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