A new scaling algorithm for predicting vibrational spectra of polyatomic molecules

Journal of Chemical Sciences

S Manogaran1¹  M Vijay Madhav¹ 

[1] Department of Chemistry, Indian Institute of Technology, Kanpur 208 016$$

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

DOI  :  

来源: Indian Academy of Sciences

【 摘 要 】

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 𝐿𝑇𝐹𝐿 = 𝛬.

【 授权许可】

Unknown