用耦合团簇和幺正耦合团簇方法计算原子性质的实例研究
Case studies of atomic properties using coupled-cluster and unitary coupled-cluster methods
摘要：
用相对论耦合集团（CC）和么正耦合集团（UCC）方法计算了铝（$^{27}Al$）原子的磁偶极和电四极超精细常数。电子关联的影响进行了研究，使用不同水平的CC近似和截断计划。计算了电离势、激发能、跃迁几率、振子强度和核四极矩，以评价方案的准确性。用CC和UCC计算得到的核四极矩分别为142.5mbarn和141.5mbarn。我们计算的IP和EE与它们的测量值之间的偏差小于0.3%。这里报道的其他单电子性质也与测量结果非常一致。
英文摘要：
The magnetic dipole and electric quadrupole hyperfine constants of Aluminium ($^{27}Al$) atom are computed using the relativistic coupled cluster (CC) and unitary coupled cluster (UCC) methods. Effects of electron correlations are investigated using different levels of CC approximations and truncation schemes. The ionization potentials, excitation energies, transition probabilities, oscillator strengths and nuclear quadrupole moment are computed to assess the accuracy of these schemes. The nuclear quadrupole moment obtained from the present CC and UCC calculations in the singles and doubles approximations are 142.5 mbarn and 141.5 mbarn respectively. The discrepancies between our calculated IPs and EEs and their measured values are better than 0.3%. The other one-electron properties reported here are also in excellent agreement with the measurements.
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