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

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      https://www.ias.ac.in/article/fulltext/jcsc/121/05/0811-0813

    • 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
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