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• W2003298583 abstract "Vibrational analysis within a partial Hessian framework can successfully describe the vibrational properties of a variety of systems where the vibrational modes of interest are localized within a specific region of the system. We have developed a new approach to calculating anharmonic frequencies based on vibrational frequencies and normal modes obtained from a partial Hessian analysis using second-order vibrational perturbation theory and the transition optimized shifted Hermite method. This allows anharmonic frequencies for vibrational modes that are spatially localized to be determined at a significantly reduced computational cost. Several molecular systems are examined in order to demonstrate the effectiveness of this method including organic molecules adsorbed on the Si(100)-2×1 surface, model peptides in solution, and the C-H stretching region of polycyclic aromatic hydrocarbons. Overall, for a range of systems, anharmonic frequencies calculated using the partial Hessian approach are found to be in close agreement with the results obtained using full anharmonic calculations while providing a significant reduction in computational cost." @default.
• W2003298583 created "2016-06-24" @default.
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• W2003298583 date "2012-06-14" @default.
• W2003298583 modified "2023-09-25" @default.
• W2003298583 title "Rapid anharmonic vibrational corrections derived from partial Hessian analysis" @default.
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• W2003298583 doi "https://doi.org/10.1063/1.4727853" @default.
• W2003298583 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/22713031" @default.
• W2003298583 hasPublicationYear "2012" @default.
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