Approximate solutions for diatomic molecules under combined potentials in a global monopole and Aharonov–Bohm flux field

IF 2.3 3区 化学 Q3 CHEMISTRY, PHYSICAL International Journal of Quantum Chemistry Pub Date : 2024-07-31 DOI:10.1002/qua.27460
Sujay Kumar Nayek, Barnali Dutta, Bhumika Pradhan
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Abstract

Bound state energy eigensolutions of nine different diatomic molecules, specifically, H 2 $$ {\mathrm{H}}_2 $$ , TiH, N 2 $$ {\mathrm{N}}_2 $$ , CO, NO, ScH, CrH, HCl and LiH, placed in a point-like global monopole, have been calculated by solving the time-independent Schrödinger equation (SE). The molecules are confined by the Aharonov–Bohm (AB) flux field and the interaction potential among the charged particles is governed by the combined screened modified Kratzer potential (SMKP) plus Hulthén potential model. Three other special cases of the interaction potential have also been discussed here. Asymptotic iteration method has been used for the mathematical calculations. It is difficult to solve the SE exactly for any non-zero values of the azimuthal quantum number l $$ l $$ due to the presence of the centrifugal barrier term. The well-known Pekeris approximation technique for the terms 1 r 2 $$ \frac{1}{r^2} $$ and 1 r $$ \frac{1}{r} $$ has taken into consideration for the purpose of performing numerical computations connected to an arbitrary l $$ l $$ state. The outcomes of this study are in reasonable agreement with the results of previous research on SMKP, Kratzer-Fues potential, and modified Kratzer potential in the Minkowski space. It is observed that the energy spectra of the diatomic molecules suffer considerable change due to the effects of the background AB-flux field and topological defect parameter.

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全局单极和阿哈诺夫-玻姆通量场中组合势垒下的双原子分子近似解
通过求解与时间无关的薛定谔方程 (SE),计算了置于点状全局单极中的九种不同二原子分子的束缚态能量特征值,具体包括:、TiH、、CO、NO、ScH、CrH、HCl 和 LiH。分子受到阿哈诺夫-玻姆(AB)通量场的约束,带电粒子之间的相互作用势受组合屏蔽修正克拉策势(SMKP)加胡尔森势模型的支配。这里还讨论了相互作用势的其他三种特殊情况。数学计算采用渐近迭代法。由于离心障碍项的存在,很难精确求解任何非零方位量子数的 SE。为了进行与任意状态相关的数值计算,我们考虑了著名的 Pekeris 项近似技术。这项研究的结果与之前关于闵科夫斯基空间中的 SMKP、Kratzer-Fues 势和修正 Kratzer 势的研究结果基本一致。研究发现,由于背景 AB 流场和拓扑缺陷参数的影响,二原子分子的能谱发生了很大变化。
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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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