1.
J Chem Theory Comput
; 3(2): 336-43, 2007 Mar.
Artigo
em Inglês
| MEDLINE
| ID: mdl-26637021
RESUMO
Atom-centered density matrix propagation (ADMP) calculations have been carried out to determine gas-phase and continuum-solvated (aqueous) trajectories for the Menshutkin reaction of methyl chloride with ammonia. The gas-phase trajectories reveal an exit channel that has not been previously reported. The aqueous trajectories give the expected results, indicating that solvated ADMP trajectories may be successfully computed using implicit solvation models. The solvated trajectories demonstrate the same stability and convergence qualities as the gas-phase trajectories.