Department of Physics and Astronomy, Vanderbilt University, Nashville, Tennessee 37235, USA.
J Chem Phys. 2009 Dec 21;131(23):234112. doi: 10.1063/1.3275804.
Very accurate electron affinity (EA) calculations of (6)Li and (7)Li (and (infinity)Li) have been performed using explicitly correlated Gaussian functions and a variational approach that explicitly includes the nuclear motion in the calculations (i.e., the approach that does not assume the Born-Oppenheimer approximation). The leading relativistic and quantum electrodynamics corrections to the electron affinities were also calculated. The results are the most accurate theoretical values obtained for the studied systems to date. Our best estimates of the (7)Li and (6)Li EAs are 4984.9842(30) and 4984.9015(30) cm(-1), respectively, and of the (7)Li/(6)Li EA isotope shift is 0.0827 cm(-1).
使用显式相关的高斯函数和变分方法（即不假设玻恩-奥本海默近似的方法），对（6）Li 和（7）Li（以及（无穷大）Li）进行了非常精确的电子亲和能（EA）计算。还计算了电子亲和能的主要相对论和量子电动力学修正。这些是迄今为止针对所研究体系获得的最精确的理论值。我们对（7）Li 和（6）Li 的 EA 的最佳估计值分别为 4984.9842（30）和 4984.9015（30）cm（-1），以及（7）Li/（6）Li EA 同位素位移为 0.0827 cm（-1）。
