Ab initio surface hopping molecular dynamics on the dissociative recombination of CH3+
Sign Up to like & getrecommendations! Published in 2019 at "Computational and Theoretical Chemistry"
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
Population of ground and lowest excited states of Sulfur via the dissociative recombination of SH+ in the diffuse interstellar medium
Sign Up to like & getrecommendations! Published in 2022 at "Monthly Notices of the Royal Astronomical Society"
DOI: 10.1093/mnras/stad1065
Abstract: Our previous study on dissociative recombination of ground state SH+ into 2Π states of SH is extended by taking into account the contribution of 4Π states recently explored by quantum chemistry methods. Multichannel quantum defect… read more here.
Keywords: recombination; excited states; dissociative recombination; ground lowest ... See more keywords