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首页> 外文期刊>The Journal of Chemical Physics >Polarizabilities of the alkali anions: Li~- to Fr~-
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Polarizabilities of the alkali anions: Li~- to Fr~-

机译:碱性阴离子的极化率:Li〜-到Fr〜-

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摘要

Static dipole polarizabilities are calculated for the ground states of the alkali anions from Li~- to Fr~-.The polarizabilities include scalar relativistic effects at the second-order Douglas-Kroll level and were computed using the finite-field,coupled-cluster CCSD(T) method with large,carefully optimized basis sets.The relativistic polarizabilities increase with Z,reach a maximum at Cs~-,and then decrease again unlike their nonrelativistic counterparts which increase monotonically with Z.
机译:计算从Li〜-到Fr〜-的碱性阴离子的基态的静态偶极极化率。极化率包括二阶Douglas-Kroll能级的标量相对论效应,并使用有限场耦合簇CCSD计算。 (T)方法,具有经过精心设计的大型基础集。相对论极化率随Z增大,在Cs〜-处达到最大值,然后再次下降,这与非相对论极化率随Z单调增加。

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