Stanke Monika, Kedziera Dariusz, Bubin Sergiy, Adamowicz Ludwik
Department of Chemistry, University of Arizona, Tucson, Arizona 85721 and Institute of Physics, Nicholas Copernicus University, ul. Grudziadzka 5, PL 87-100 Toruń, Poland.
J Chem Phys. 2007 May 21;126(19):194312. doi: 10.1063/1.2735305.
In this work the authors present an approach to calculate the leading-order relativistic corrections for ground and excited states of helium isotopomers. In the calculations they used variational wave functions expanded in terms of explicitly correlated Gaussians obtained without assuming the Born-Oppenheimer approximation.
在这项工作中，作者提出了一种计算氦同位素分子基态和激发态的主导阶相对论修正的方法。在计算中，他们使用了根据明确相关的高斯函数展开的变分波函数，这些高斯函数是在不假设玻恩-奥本海默近似的情况下得到的。
