ArticleThe Journal of chemical physics2022
Analytic high-order energy derivatives for metal nanoparticle-mediated infrared and Raman scattering spectra within the framework of quantum mechanics/molecular mechanics model with induced charges and dipoles.
Article in The Journal of chemical physics, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 5 papers.
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Who cites it
5 citing papers in PubMed.
- Atomistic QM/Classical Modeling of Surface-Enhanced Infrared Absorption.The journal of physical chemistry. C, Nanomaterials and interfaces · 2026Article
- VeloxChem: Large-Scale DFT Calculations of Geometric Derivatives up to Second Order for Simulation of IR Spectra.The journal of physical chemistry. A · 2026Article
- Workflow for Harmonic IR and Raman Spectra of Embedded Systems: The PE-QM Approach.The journal of physical chemistry. A · 2025Article
- Assessing the Partial Hessian Approximation in QM/MM-Based Vibrational Analysis.Journal of chemical theory and computation · 2024Article
- Evaluation of molecular photophysical and photochemical properties using linear response time-dependent density functional theory with classical embedding: Successes and challenges.The Journal of chemical physics · 2022Article
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Authors and funding
4 authors.
Funding
Abstract
This work is devoted to deriving and implementing analytic second- and third-order energy derivatives with respect to the nuclear coordinates and external electric field within the framework of the hybrid quantum mechanics/molecular mechanics method with induced charges and dipoles (QM/DIM). Using these analytic energy derivatives, one can efficiently compute the harmonic vibrational frequencies, infrared (IR) and Raman scattering (RS) spectra of the molecule in the proximity of noble metal clusters/nanoparticles. The validity and accuracy of these analytic implementations are demonstrated by the comparison of results obtained by the finite-difference method and the analytic approaches and by the full QM and QM/DIM calculations. The complexes formed by pyridine and two sizes of gold clusters (Au
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