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Correlated-Gaussian calculations of the ground and low-lying excited states of the boron atom

机译：硼原子基态和低位激发态的相关高斯计算

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摘要

Benchmark variational calculations of the four lowest 2P and 2S states of the boron atom (including the ground state) have been performed. The wave functions of the states have been expanded in terms of all-particle explicitly correlated Gaussian basis functions and the finite mass of the nucleus has been explicitly accounted for.Variationalupper bounds for the nonrelativistic finite- and infinite-nuclear-mass energies of all considered states have been obtained with the relative convergence of the order of 10−7–10−8. Expectation values of the powers of the inter-particle distances and Dirac δ functions depending on those distances have also been computed. These calculations provide reference values that can be used to test other high-level quantum chemistry methods
机译：已对硼原子的四个最低的2P和2S状态（包括基态）进行了基准变分计算。状态的波函数已根据全粒子显式相关的高斯基函数进行了扩展，并且核的有限质量也得到了明确考虑。所有考虑的非相对论性有限和无限核质量能的变分上限态的相对收敛程度为10−7–10−8。还计算了粒子间距离和狄拉克δ函数的幂的期望值，取决于这些距离。这些计算提供参考值，可用于测试其他高级量子化学方法

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