限制在高斯势中的氢原子:外电场内的极化性、超极化性和斯塔克位移

IF 2.3 3区 化学 Q3 CHEMISTRY, PHYSICAL
Zhi Ling Zhou, Xiao Hu Ji, Henry E. Montgomery Jr., Yew Kam Ho, Aihua Liu, Li Guang Jiao
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引用次数: 0

摘要

本文计算了外加电场作用下球形高斯势中氢原子的偶极极化率和超极化率,其中所有的系统本征能和波函数都是用广义伪谱法得到的。有趣的是,高斯势对超极化率的抑制作用强于对极化率的抑制作用,特别是在适度的约束半径值下。通过分析在外加电场作用下氢原子基态的二阶和四阶能量修正,我们定义了场-原子相互作用的微扰近似适用的最大电场强度。基于精确的基态能量、极化率和超极化率,以及相应的Z $$ Z $$标度定律,在较宽的约束半径和势深范围内,估计了受高斯势约束的氢离子的Stark位移。
本文章由计算机程序翻译,如有差异,请以英文原文为准。

Hydrogen Atom Confined in Gaussian Potential: Polarizabilities, Hyperpolarizabilities, and Stark Shifts in an External Electric Field

Hydrogen Atom Confined in Gaussian Potential: Polarizabilities, Hyperpolarizabilities, and Stark Shifts in an External Electric Field

The dipole polarizability and hyperpolarizability of the hydrogen atom confined in spherical Gaussian potential under the influence of an external electric field are calculated within the sum-over-states framework, where all system eigenenergies and wave functions are obtained using the generalized pseudospectral method. It is interestingly found that the Gaussian potential produces a stronger suppression effect on the hyperpolarizability than on the polarizability, especially at moderate values of confinement radius. By analyzing the second- and fourth-order energy corrections for the ground state of the hydrogen atom under an external electric field, we define the maximal electric field strength where the perturbation approximation of the field–atom interaction is applicable. Based on the accurate ground state energies, polarizabilities, and hyperpolarizabilities, as well as the corresponding Z $$ Z $$ -scaling laws, the Stark shifts of hydrogenic ions confined in Gaussian potentials are estimated over a wide range of confinement radius and potential depth.

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来源期刊
International Journal of Quantum Chemistry
International Journal of Quantum Chemistry 化学-数学跨学科应用
CiteScore
4.70
自引率
4.50%
发文量
185
审稿时长
2 months
期刊介绍: Since its first formulation quantum chemistry has provided the conceptual and terminological framework necessary to understand atoms, molecules and the condensed matter. Over the past decades synergistic advances in the methodological developments, software and hardware have transformed quantum chemistry in a truly interdisciplinary science that has expanded beyond its traditional core of molecular sciences to fields as diverse as chemistry and catalysis, biophysics, nanotechnology and material science.
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