C6 Coefficients and Dipole Polarizabilities for All Atoms and Many Ions in Rows 1-6 of the Periodic Table
C6 Coefficients and Dipole Polarizabilities for All Atoms and Many Ions in Rows 1-6 of the Periodic Table
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DOI：
10.1021/acs.jctc.6b00361
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发表时间：
2016-08-01
影响因子：
5.5
通讯作者：
Bucko, Tomas
中科院分区：
文献类型：
--
作者：
Gould, Tim;Bucko, Tomas
使用含时密度泛函理论（TDDFT）与交换核，我们计算和测试虚频率依赖的偶极极化率的周期表的第1-6行中的所有原子和许多离子。然后，这些在频率上积分以产生C6系数。不同的模型下的结果：直接TDDFT计算使用两种不同的内核;“基准”TDDFT计算更准确的量子化学和实验数据校正;和“基准”TDDFT冻结轨道阴离子。为411+原子和离子提供了参数化，使结果易于被其他研究人员使用。在C-6系数和静态极化率α（0）之间发现了一个奇怪的关系，C-6，C-XY正比于[alpha（X）（0）alpha（Y）（0）]（0.73）。测试了关系C-6，C-XY = 2C（6，X）C（6，Y）/[（alpha（X）/alpha（Y））C-6，C-Y +（alpha（Y）/alpha（X））C-6，C-X]，发现在一小部分情况下工作良好（30%误差）。
Using time-dependent density functional theory (TDDFT) with exchange kernels, we calculate and test imaginary frequency-dependent dipole polarizabilities for all atoms and many ions in rows 1-6 of the periodic table. These are then integrated over frequency to produce C6 coefficients. Results are presented under different models: straight TDDFT calculations using two different kernels; "benchmark" TDDFT calculations corrected by more accurate quantum chemical and experimental data; and "benchmark" TDDFT with frozen orbital anions. Parametrizations are presented for 411+ atoms and ions, allowing results to be easily used by other researchers. A curious relationship, C-6,C-XY proportional to [alpha(X)(0)alpha(Y)(0)](0.73), is found between C-6 coefficients and static polarizabilities alpha(0). The relationship C-6,C-XY = 2C(6,X)C(6,Y)/[(alpha(X)/alpha(Y))C-6,C-Y + (alpha(Y)/alpha(X))C-6,C-X] is tested and found to work well (30% errors) in a small fraction of cases.