Ab initio surface hopping molecular dynamics on the dissociative recombination of CH3+
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DOI: 10.1016/j.comptc.2019.01.010
Abstract: Abstract Ab initio molecular dynamics (AIMD) simulations were carried out to investigate dynamics in the dissociative recombination of CH3+ at the state-averaged complete active space self-consistent field (SA-CASSCF) level. Nonadiabatic transitions between adiabatic electronic states… read more here.
Keywords: initio; molecular dynamics; recombination ch3; dissociative recombination ... See more keywords