钠的偶极极化率

A. J. Sadlej
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引用次数: 1

摘要

讨论了钠原子的偶极极化率与电子结构理论的“分子”方法计算值之间存在差异的可能原因。广泛的基集饱和度研究表明,早期的“分子”值受到基集缺陷的影响。目前在耦合团(CCSD(T))近似水平上计算的标量相对论性结果等于162.88 au,与实验(162.7±0.8 au)和理论(162.6±0.3 au, 163.06 au)原子值完全一致。目前的直接计算值也证实了早先在广泛的非相对论CCSD(T)计算基础上得到的“分子”估计(162.88±0.6 au)的正确性。
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Dipole Polarizability of Sodium
The possible origin of some discrepancy between the dipole polarizability of the sodium atom obtained from experimental studies and highly sophisticated atomic calculations, and its value computed by using 'molecular' methods of the electronic structure theory, is discussed. The extensive basis set saturation study shows that the earlier 'molecular' values are affected by the basis set deficiencies. The present scalar relativistic result calculated at the level of the coupled cluster (CCSD(T)) approximation is equal to 162.88 au and perfectly agrees with experimental (162.7 ± 0.8 au) and theoretical (162.6 ± 0.3 au, 163.06 au) atomic values. The present directly computed value also confirms the correctness of the earlier 'molecular' estimate (162.88 ± 0.6 au) obtained on the basis of extensive nonrelativistic CCSD(T) calculations.
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