Theoretical study of the bonding in M(n+)-RG complexes and the transport of M(n+) through rare gas (M=Ca, Sr, and Ra; n=1 and 2; and RG=He-Rn).
Theoretical study of the bonding in M(n+)-RG complexes and the transport of M(n+) through rare gas (M=Ca, Sr, and Ra; n=1 and 2; and RG=He-Rn).
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DOI：
10.1063/1.3297891
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发表时间：
2010-02
期刊：
影响因子：
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通讯作者：
Adrian M. Gardner;Carolyn D. Withers;T. G. Wright;Kimberly I. Kaplan;Chivone Y. N. Chapman;L. Viehland;Edmond P. F. Lee;W. Breckenridge
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文献类型：
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作者：
Adrian M. Gardner;Carolyn D. Withers;T. G. Wright;Kimberly I. Kaplan;Chivone Y. N. Chapman;L. Viehland;Edmond P. F. Lee;W. Breckenridge
我们给出了M(n+)-RG配合物的高能级从头算势能曲线，其中n=1和2；RG = He-Rn;M=Ca, Sr, Ra。光谱常数已由这些势得到，并与广泛的实验和以前的理论数据进行了比较，并普遍看到良好的一致性。M(+)-He、M(+)-Ne和M(+)-Ar之间的结合能D(e)和键长R(e)的巨大变化也在先前类似的Ba(+)-RG配合物中发现。F. McGuirk et al.， J. Chem。物理学报，130,194305(2009)]，并调查了原因；该结果阐明了先前Ba(+)-RG的结果。这些不寻常的趋势没有观察到的指示配合物，其行为方式类似于等电子碱金属离子配合物。这些势也被用来计算M（n+）通过稀有气体（RG）原子浴的输运系数。
We present high level ab initio potential energy curves for the M(n+)-RG complexes, where n=1 and 2; RG=He-Rn; and M=Ca, Sr, and Ra. Spectroscopic constants have been derived from these potentials and are compared with a wide range of experimental and previous theoretical data, and good agreement is generally seen. Large changes in binding energy, D(e), and bond length, R(e), between M(+)-He, M(+)-Ne, and M(+)-Ar, also found previously in the analogous Ba(+)-RG complexes [M. F. McGuirk et al., J. Chem. Phys. 130, 194305 (2009)], are identified and the cause investigated; the results shed light on the previous Ba(+)-RG results. These unusual trends are not observed for the dicationic complexes, which behave in a fashion similar to the isoelectronic alkali metal ion complexes. The potentials have also been employed to calculate transport coefficients for M(n+) moving through a bath of rare gas (RG) atoms.