期刊
JOURNAL OF PHYSICAL CHEMISTRY A
卷 124, 期 7, 页码 1321-1333出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpca.9b10833
关键词
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资金
- Royal Society Research Fellowship
- European Research Council [772259]
- Norwegian Research Council through the CoE Hylleraas Centre for Quantum Molecular Sciences [262695]
- European Research Council (ERC) [772259] Funding Source: European Research Council (ERC)
A suite of tools for the analysis of magnetically induced currents is introduced. These are applicable to both the weak-field regime, well described by linear response perturbation theory, and to the strong-field regime, which is inaccessible to such methods. A disc-based quadrature scheme is proposed for the analysis of magnetically induced current susceptibilities, providing quadratures that are consistently defined between different molecular systems and applicable to both planar 2D and general 3D molecular systems in a black-box manner. The applicability of the approach is demonstrated for a range of planar ring systems, the ground and excited states of the benzene molecule, and the ring, bowl, and cage isomers of the C-20 molecule in the presence of a weak magnetic field. In the presence of a strong magnetic field, the para- to diamagnetic transition of the BH molecule is studied, demonstrating that magnetically induced currents present a visual interpretation of this phenomenon, providing insight beyond that accessible using linear response methods.
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