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A quantum-mechanical non-Born–Oppenheimer model of a molecule in a strong magnetic field
Chemical Physics Letters ( IF 2.8 ) Pub Date : 2020-09-23 , DOI: 10.1016/j.cplett.2020.138041
Ludwik Adamowicz , Monika Stanke , Erik Tellgren , Trygve Helgaker

Interactions of a stationary external magnetic field with the spin and orbital magnetic momenta of a molecule are included in the quantum mechanical model where the Born–Oppenheimer approximation is not assumed. The model is used to calculate some of the lowest-lying internal bound states of the molecule for various strengths of the magnetic field. All-particle explicitly correlated Gaussian functions are used in the calculations.



中文翻译:

强磁场中分子的量子力学非Born–Oppenheimer模型

静态外部磁场与分子的自旋和轨道磁矩的相互作用包括在量子力学模型中,其中不假定Born–Oppenheimer近似。该模型用于计算各种磁场强度下分子的最低限度内部束缚态。在计算中使用了所有粒子显式相关的高斯函数。

更新日期:2020-09-30
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