Department of Chemistry, University of Wisconsin-Eau Claire, Eau Claire, Wisconsin 54702, USA.
J Chem Phys. 2011 Mar 28;134(12):124114. doi: 10.1063/1.3569565.
Variational calculations have been carried out for the ground states of several members of the beryllium isoelectronic series using a standard Hylleraas approach involving Slater-type basis functions. The species examined are Li(-), Be, B(+), C(2+), N(3+), O(4+), F(5+), and Ne(6+). For each species, the nonrelativistic energy, the electronic density at the nucleus, the expectation value <∇(i)·∇(j)>, the moments <r(i)(n)> for n = -1, 1, 2, and 3, and <r(ij)(n)> for n = -1, 1, and 2, are reported. With relatively compact basis sets, the ground state energies are obtained with uncertainties ranging from 50 parts per million to just under 4 parts per million.
已使用涉及 Slater 型基函数的标准 Hylleraas 方法对铍等电子系列的几个成员的基态进行了变分计算。检查的物种有 Li(-)、Be、B(+)、C(2+)、N(3+)、O(4+)、F(5+)和 Ne(6+)。对于每个物种，报告了非相对论能量、核处的电子密度、期望值<∇(i)·∇(j)>、矩<r(i)(n)>（n = -1、1、2 和 3）和<r(ij)(n)>（n = -1、1 和 2）。使用相对紧凑的基集，基态能量的不确定度范围从 50ppm 到不到 4ppm。
