• A new scaling algorithm for predicting vibrational spectra of polyatomic molecules

    • Fulltext


        Click here to view fulltext PDF

      Permanent link:

    • Keywords


      Vibrational spectra; force constants; scaling algorithms; ab initio; DFT calculations.

    • Abstract


      We propose here a relationship between the off-diagonal and diagonal force constants which is valid theoretically under harmonic approximation provided the 𝐿 matrix is available from some theoretical calculation using $L^TFL = \Lambda$.

    • Author Affiliations


      M Vijay Madhav1 S Manogaran1

      1. Department of Chemistry, Indian Institute of Technology, Kanpur 208 016
    • Dates

    • Supplementary Material

  • Journal of Chemical Sciences | News

    • Editorial Note on Continuous Article Publication

      Posted on July 25, 2019

      Click here for Editorial Note on CAP Mode

© 2021-2022 Indian Academy of Sciences, Bengaluru.