Sasmal Sudip, Pathak Himadri, Nayak Malaya K, Vaval Nayana, Pal Sourav
Electronic Structure Theory Group, Physical Chemistry Division, CSIR-National Chemical Laboratory, Pune 411008, India.
Theoretical Chemistry Section, Chemistry Group, Bhabha Atomic Research Centre, Trombay, Mumbai 400085, India.
J Chem Phys. 2015 Aug 28;143(8):084119. doi: 10.1063/1.4929591.
The effective electric field experienced by the unpaired electron in the ground state of PbF, which is a potential candidate in the search of electron electric dipole moment due to some special characteristics, is calculated using Z-vector method in the coupled cluster single- and double- excitation approximation with four component Dirac spinor. This is an important quantity to set the upper bound limit of the electron electric dipole moment. Further, we have calculated molecular dipole moment and parallel magnetic hyperfine structure constant (A‖) of (207)Pb in PbF to test the accuracy of the wavefunction obtained in the Z-vector method. The outcome of our calculations clearly suggests that the core electrons have significant contribution to the "atom in compound" properties.
PbF基态中未成对电子所经历的有效电场，因其某些特殊特性而成为寻找电子电偶极矩的潜在候选者，该电场是在耦合簇单双激发近似下，使用Z向量方法结合四分量狄拉克旋量计算得出的。这是设定电子电偶极矩上限的一个重要量。此外，我们还计算了PbF中(207)Pb的分子偶极矩和平行磁超精细结构常数(A‖)，以检验Z向量方法中得到的波函数的准确性。我们的计算结果清楚地表明，内层电子对“化合物中的原子”性质有显著贡献。
