Computational infrared and Raman spectra by hybrid QM/MM techniques: a study on molecular and catalytic material systems.

ABSTRACT: Vibrational spectroscopy is one of the most well-established and important techniques for characterizing chemical systems. To aid the interpretation of experimental infrared and Raman spectra, we report on recent theoretical developments in the ChemShell computational chemistry environment for modelling vibrational signatures. The hybrid quantum mechanical and molecular mechanical approach is employed, using density functional theory for the electronic structure calculations and classical forcefields for the environment. Computational vibrational intensities at chemical active sites are reported using electrostatic and fully polarizable embedding environments to achieve more realistic vibrational signatures for materials and molecular systems, including solvated molecules, proteins, zeolit

SUBMITTER: Guan J 

PROVIDER: S-EPMC10200352 | biostudies-literature | 2023 Jul

REPOSITORIES: biostudies-literature