通过变分稳定程序计算碱等电子序列的二阶和三阶双体色散系数。

Higher order two- and three-body dispersion coefficients for alkali isoelectronic sequences by a variationally stable procedure.

机构信息

Department of Physics, Anhui Normal University, Wuhu 241000, China.

出版信息

J Chem Phys. 2011 Apr 14;134(14):144110. doi: 10.1063/1.3577967.

Abstract

Using the variationally stable method of Gao and Starace, and the simple ground state wave function of the valence electron previously suggested by Patil and Tang, the multipolar polarizabilities of Li, Na, K, Rb, Cs, Be(+), Mg(+), Ca(+), Sr(+), Ba(+), the two-body dispersion coefficients of homonuclear and heteronuclear interactions from C(6) to C(40), as well as the three-body dispersion coefficients Z(L(1), L(2), L(3)) (up to L(i) = 5), are investigated. Higher order van der Waals dispersion coefficients C(n) (n > 24) and Z(L(1), L(2), L(3)) (L(i) > 3) are reported for the first time. Comparisons with previous calculations found in the literature show that this approach is capable of yielding precise and fast convergent values for higher order dispersion coefficients for alkali-metal atoms.

摘要

利用 Gao 和 Starace 的变分稳定方法以及 Patil 和 Tang 之前提出的价电子简单基态波函数，研究了 Li、Na、K、Rb、Cs、Be(+)、Mg(+)、Ca(+)、Sr(+)、Ba(+)的多极极化率，从 C(6)到 C(40)的同核和异核相互作用的二体色散系数，以及三体色散系数 Z(L(1)，L(2)，L(3))(L(i)≤5)。首次报道了更高阶的范德华色散系数 C(n)(n>24)和 Z(L(1)，L(2)，L(3))(L(i)>3)。与文献中之前的计算结果进行比较表明，该方法能够为碱金属原子的高阶色散系数提供精确和快速收敛的值。