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arXiv 2108.02145physics.atom-phquant-ph
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类氦和类锂等电子序列的超紧凑精确波函数与变分计算. II. 氦序列的自旋单重态(激发)和自旋三重态(最低)态

Ultra-Compact accurate wave functions for He-like and Li-like iso-electronic sequences and variational calculus. II. Spin-singlet (excited) and spin-triplet (lowest) states of the Helium sequence

A. V. Turbiner, J. C. Lopez Vieyra, J. C. del Valle, D. J. Nader

AI总结:

本文构造广义 Hylleraas-Kinoshita 超紧凑波函数,精确描述类氦离子 $2^1S$ 和 $1^3S$ 激发态,能量精度达 $10^{-3}$ a.u.,并估算临界电荷约 0.9,确认 Majorana 公式有效性。

摘要:

作为第一部分(Int. Journal of Quantum Chem. 2021; 121: qua.26586)的延续,该部分致力于核电荷 $Z \leq 20$ 的类氦和类锂等电子序列的基态,本文构造了若干广义 Hylleraas-Kinoshita 函数形式的超紧凑波函数,用以描述库仑电荷量子力学(QMCC)对类氦离子两个激发态能量(4-5 位有效数字)的适用域:自旋单重态(第一)激发态 $2^1 S$ 和最低自旋三重态 $1^3 S$ 态。对于这两个态,该方法提供了能量约 $10^{-3}$ 原子单位(a.u.)的绝对精度,尖端参数的精确值,以及 6 个期望值的相对精度约 $10^{-2}$。Bressanini-Reynolds 关于氦 $2^1 S$ 态节点面特殊形式的观察得到了确认,并推广到 $Z > 2$ 的类氦离子。临界电荷 $Z=Z_B$(超紧凑试探函数失去平方可积性)被估算为:$Z_B(1^1 S)\approx Z_B(2^1 S)\sim 0.905$ 和 $Z_B(1^3 S)\sim 0.902$。对于这两个态,Majorana 公式——能量作为 $Z$ 的二次多项式——在 $Z \leq 20$ 时精确提供 4-5 位有效数字。

英文摘要:

As a continuation of Part I \cite{Part-1:2020} (Int. Journal of Quantum Chem. 2021; 121: qua.26586), dedicated to the ground state of He-like and Li-like isoelectronic sequences for nuclear charges $Z \leq 20$, a few ultra-compact wave functions in the form of generalized Hylleraas-Kinoshita functions are constructed, which describe the domain of applicability of the Quantum Mechanics of Coulomb Charges (QMCC) for the energies (4-5 significant digits (s.d.)) of two excited states of He-like ions: the spin-singlet (first) excited state $2^1 S$ and the lowest spin-triplet $1^3 S$ state. For both states it provides absolute accuracy for energy $\sim 10^{-3}$\,a.u., exact values for cusp parameters and also for 6 expectation values the relative accuracy $\sim 10^{-2}$. The Bressanini-Reynolds observation about the special form of the nodal surface of the $2^1 S$ state of Helium is confirmed and extended to He-like ions with $Z > 2$. Critical charges $Z=Z_B$, where ultra-compact trial functions lose their square-integrability, are estimated: $Z_B(1^1 S)\approx Z_B(2^1 S)\sim 0.905$ and $Z_B(1^3 S)\sim 0.902$. For both states the Majorana formula - the energy as a second degree polynomial in $Z$ - provides accurately 4-5 significant digits for $Z \leq 20$.

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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