论文标题
分子电偶极矩的相对论计算单电荷铝单螺旋体的相对论计算
Relativistic calculations of molecular electric dipole moments of singly charged aluminium monohalides
论文作者
论文摘要
在这项工作中，我们使用Kramers限制的相对论配置相互作用方法研究了其电子接地状态x $^2σ$的单个带电铝单螺旋体的永久性电偶极矩。我们在单打中报告了这种方法的结果，并与dirac fock计算的结果增加了一倍。对于我们的有限现场计算，采用了四倍的Zeta基集。我们讨论了我们在计算出的属性中发现的电子相关趋势，并将我们的结果与文献中的结果（无论何时何地）进行了比较。
In this work, we have studied the permanent electric dipole moments of singly charged aluminium monohalides in their electronic ground state, X$^2Σ$, using Kramers-restricted relativistic configuration interaction method. We report our results from this method in the singles and doubles approximation with those of Dirac-Fock calculations. For our finite field computations, quadruple zeta basis sets were employed. We discuss the electron correlation trends that we find in our calculated properties and have compared our results with those from literature, wherever available.
