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
Molecular Vibrational Frequencies with Multiple Quantum Protons within the Nuclear-Electronic Orbital Framework.
Sign Up to like & getrecommendations! Published in 2019 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.9b00665
Abstract: The nuclear-electronic orbital (NEO) approach treats all electrons and specified nuclei, typically protons, on the same quantum mechanical level. Proton vibrational excitations can be calculated using multicomponent time-dependent density functional theory (NEO-TDDFT) for fixed classical… read more here.
Keywords: electronic orbital; molecular vibrational; multiple quantum; quantum protons ... See more keywords
Vibrational Spectra and Molecular Vibrational Behaviors of Dibenzyl Disulfide, Dibenzyl Sulphide and Bibenzyl
Sign Up to like & getrecommendations! Published in 2022 at "International Journal of Molecular Sciences"
DOI: 10.3390/ijms23041958
Abstract: The vibration spectroscopy (Raman and infrared) of widely concerned molecules in sulfur corrosion phenomenon (Dibenzyl Disulfide, Dibenzyl Sulphide, and Bibenzyl) is detailedly analyzed based on density functional theory and experimental measurement. The dominant conformations of… read more here.
Keywords: dibenzyl sulphide; disulfide dibenzyl; molecular vibrational; sulphide bibenzyl ... See more keywords