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

• # Fulltext

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

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

• # Journal of Chemical Sciences

Volume 132, 2020
All articles
Continuous Article Publishing mode

• # Editorial Note on Continuous Article Publication

Posted on July 25, 2019