Ab-initio classical trajectory study the dissociation of ClN3: The pathway lead to cyclic-N3
Sign Up to like & getrecommendations! Published in 2018 at "Chemical Physics Letters"
DOI: 10.1016/j.cplett.2018.08.063
Abstract: Abstract The dissociation dynamics of ClN3 have been studied by ab-initio classical trajectory and static potential energy surface calculations. The energies and structures of molecular isomers and transition states are obtained from optimization. Three isomers… read more here.
Keywords: study dissociation; dissociation; initio classical; classical trajectory ... See more keywords
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
The dynamics of the Br + HgBr (v = 0, j = 0) → Br2 + Hg reaction based on quasi-classical trajectory calculations
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DOI: 10.1139/cjp-2017-0753
Abstract: To investigate the dynamics mechanism of the Br + HgBr → Br2 + Hg reaction, the quasi-classical trajectory calculations are performed on Balabanov’s potential energy surface (PES) of ground electronic state. Both the scalar and… read more here.
Keywords: quasi classical; trajectory calculations; classical trajectory; reaction ... See more keywords