ArticleJournal of chemical theory and computation2025
Exploring Molecular Equilibrium Geometries in Static and Quantized Fields.
Article in Journal of chemical theory and computation, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 2 papers.
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Who cites it
2 citing papers in PubMed.
- Exploring Molecular Equilibrium Geometries in Static and Quantized Fields.Journal of chemical theory and computation · 2025Article
- Cavity Field-Driven Symmetry Breaking and Modulation of Vibrational Properties: Insights from the Analytical QED-HF Hessian.Journal of chemical theory and computation · 2025Article
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Authors and funding
6 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Experimental studies have shown that external electromagnetic fields can offer a means to modify molecular structure and reactivity. In this work, we derive and implement analytical molecular gradients at the Hartree-Fock level for both static and quantized electromagnetic fields to explore the field effects on equilibrium geometries. We investigate the equilibrium geometries and field-induced orientations of representative molecules: water, the water dimer, and corannulene. Our analysis reveals distinct field-induced effects: shifts in the equilibrium geometry of water under a combined cavity and static electric field; a reduction in the inversion barrier of corannulene in the presence of quantized or magnetic fields; and orthogonal orientation of the individual water molecules in the water dimer with respect to the quantized field component.
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Registered trials
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