Bubin Sergiy, Adamowicz Ludwik
Department of Chemistry, University of Arizona, Tucson, Arizona 85721, USA.
J Chem Phys. 2007 Jun 7;126(21):214305. doi: 10.1063/1.2736699.
Non-Born-Oppenheimer variational calculations employing explicitly correlated Gaussian basis functions have been performed for the ground states of the beryllium monohydride molecule (BeH) and its ion (BeH+), as well as for the beryllium atom (Be) and its ion (Be+). An approach based on the analytical energy gradient calculated with respect to the Gaussian exponential parameters was employed. The calculated energies were used to determine the ionization potential of BeH and the dissociation energies of BeH and BeH+. Also, the generated wave functions were used to compute various expectation values, such as the average interparticle distances and the nucleus-nucleus correlation functions.
利用显式相关高斯基函数进行了非玻恩-奥本海默变分计算，涉及氢化铍分子（BeH）及其离子（BeH⁺）的基态，以及铍原子（Be）及其离子（Be⁺）。采用了一种基于相对于高斯指数参数计算的解析能量梯度的方法。计算得到的能量用于确定BeH的电离势以及BeH和BeH⁺的解离能。此外，生成的波函数用于计算各种期望值，如平均粒子间距离和核-核相关函数。
