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arXiv physics/9811043physics.atom-phphysics.chem-ph
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氢分子离子的变分计算

Variational calculations on the hydrogen molecular ion

J. M. Taylor, Zong-Chao Yan, A. Dalgarno, J. F. Babb

摘要:

我们提出了高精度的非相对论变分计算的$H_2^+$和$D_2^+$分子离子在每个最低电子态的$Σ_g$,$Σ_u$,和$Π_u$对称性的束缚振动-转动态能量。计算包括$Σ$和$Π$态之间的耦合,但不使用Born-Oppenheimer或任何绝热近似。收敛性的研究表明,由此产生的能量为低的水平是准确的约$10^{-13}$。我们的过程自然地解释了$Π_u$状态的加倍。

英文摘要:

We present high-precision non-relativistic variational calculations of bound vibrational-rotational state energies for the $H_2^+$ and $D_2^+$ molecular ions in each of the lowest electronic states of $Σ_g$, $Σ_u$, and $Π_u$ symmetry. The calculations are carried out including coupling between $Σ$ and $Π$ states but without using the Born-Oppenheimer or any adiabatic approximation. Convergence studies are presented which indicate that the resulting energies for low-lying levels are accurate to about $10^{-13}$. Our procedure accounts naturally for the lambda-doubling of the $Π_u$ state.

机构、总结、中文摘要均由AI分析而来,可能存在错误,请以论文正文为准。

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