Classical Trajectory of Molecules in Electromagnetic Field: A Handy Method to Simulate Molecular Vibrational Spectra.
Sign Up to like & getrecommendations! Published in 2022 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.1c01138
Abstract: Within harmonic approximations, molecular vibrational spectra are simulated in a standard way through force field diagonalization and following transformation of Cartesian to normal-mode tensor derivatives. This may become tedious for large systems of many thousands… read more here.
Keywords: molecular vibrational; vibrational spectra; trajectory molecules; electromagnetic field ... See more keywords