论文标题
$π$，$δ$和$φ$状态的氢分子的潜力
Born-Oppenheimer potentials for $Π$, $Δ$, and $Φ$ states of the hydrogen molecule
论文作者
论文摘要
我们报告了使用$π$，$δ$和$φ$对称性的氢分子激发态的Born-Oppenheimer潜力的准确计算。所获得的势能曲线达到$ 10^{ - 9} $的相对精度或沿0.01-20 au的内部距离距离。计算取决于对两种中心的两电子分子积分的递归评估，其指数功能在任意精度算术中。我们对大多数州的结果是有史以来的第一个报道，而先前计算的状态构成了几个数量级的改进。
We report on accurate variational calculations of the Born-Oppenheimer potential for excited states of the hydrogen molecule with $Π$, $Δ$, and $Φ$ symmetries. The obtained potential energy curves reach the relative precision of $10^{-9}$ or better along internuclear distances of 0.01 -- 20 au. Calculations rely on recursive evaluation of two-center two-electron molecular integrals with exponential functions in arbitrary precision arithmetics. Our results for most of the states are the first ever reported, and for the previously calculated states constitute an improvement by several orders of magnitude.
