ArticleThe journal of physical chemistry. A2025
Parametrization of Linear Vibronic Coupling Models for Degenerate Electronic States.
Article in The journal of physical chemistry. A, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 6 papers.
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Who cites it
6 citing papers in PubMed.
- How Structural Subtleties Modulate Excited-State Lifetimes in Cyclometalated Cobalt(III) Complexes: Nonadiabatic Molecular Dynamics Study.Journal of computational chemistry · 2026Article
- An Excitation Strategy for the Initial Condition Generation for Surface Hopping Trajectories Using Electron-Only Dynamics Including Explicit Laser Pulses.Journal of chemical theory and computation · 2025Article
- Unraveling the Photoisomerization Mechanism of Group-8 Fulvalene-Bridged Bimetallic Complexes for Molecular Solar-Thermal Energy Storage.Journal of the American Chemical Society · 2025Article
- Efficient, Hierarchical, and Object-Oriented Electronic Structure Interfaces for Direct Nonadiabatic Dynamics Simulations.Journal of chemical theory and computation · 2025Article
- Perspective: Vibronic Coupling Potentials for Trajectory-Based Excited-State Dynamics.Journal of chemical theory and computation · 2025Review
- Velocity Rescaling in Surface Hopping Based on Atomic Contributions to Electronic Transitions.Journal of chemical theory and computation · 2025Article
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Authors and funding
5 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Linear vibronic coupling (LVC) models have proven to be effective in describing coupled excited-state potential energy surfaces of rigid molecules. However, obtaining the LVC parameters in molecules with many degrees of freedom and a large number of, possibly (near-)degenerate, electronic states can be challenging. In this paper, we discuss how the linear intra- and interstate couplings can be computed correctly using a numerical differentiation scheme, requiring a phase correction and sufficient numerical precision in the involved electronic structure calculations. The numerical scheme is applied to three test systems with symmetry-induced state degeneracies: SO
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