Bubin Sergiy, Stanke Monika, Adamowicz Ludwik
Quantum Chemistry Research Institute, Kyodai Katsura Venture Plaza 106, Goryo Oohara 1-36, Nishikyo-ku, Kyoto 615-8245, Japan.
J Chem Phys. 2009 Jul 28;131(4):044128. doi: 10.1063/1.3195061.
Variational calculations employing explicitly correlated Gaussian basis functions have been performed for the ground state of the boron monohydride molecule (BH) and for the boron atom (B). Up to 2000 Gaussians were used for each system. The calculations did not assume the Born-Oppenheimer (BO) approximation. In the optimization of the wave function, we employed the analytical energy gradient with respect to the Gaussian exponential parameters. In addition to the total nonrelativistic energies, we computed scalar relativistic corrections (mass-velocity and Darwin). With those added to the total energies, we estimated the dissociation energy of BH. The non-BO wave functions were also used to compute some expectation values involving operators dependent on the interparticle distances.
已对氢化硼分子（BH）的基态和硼原子（B）进行了采用显式相关高斯基函数的变分计算。每个体系使用了多达2000个高斯函数。计算未采用玻恩-奥本海默（BO）近似。在波函数优化过程中，我们使用了关于高斯指数参数的解析能量梯度。除了总非相对论能量外，我们还计算了标量相对论修正（质量速度和达尔文修正）。将这些修正加到总能量上，我们估算了BH的离解能。非BO波函数还用于计算一些涉及依赖于粒子间距离的算符的期望值。
