title: Solvated molecular dynamics of LiCN isomerization: All-atom argon solvent versus a generalized Langevin bath.
abstract: The reaction rate rises and falls with increasing density or friction when a molecule is activated by collisions with the solvent particles. This so-called Kramers turnover has recently been observed in the isomerization reaction of LiCN in an argon bath. In this paper, we demonstrate by direct comparison with those results that a reduced-dimensional (generalized) Langevin description gives rise to similar reaction dynamics as the corresponding (computationally expensive) full molecular dynamics calculations. We show that the density distributions within the Langevin description are in direct agreement with the full molecular dynamics results and that the turnover in the reaction rates is reproduced qualitatively and quantitatively at different temperatures.
authors.affiliation: Center for Computational and Molecular Science and Technology, School of Chemistry and Biochemistry, Georgia Institute of Technology, Atlanta, Georgia 30332-0400, USA.
authors.forename: Andrej
authors.initials: A
authors.lastname: Junginger
authors.affiliation: Centro de Investigaciones Energéticas Medioambientales y Tecnológicas, Avda. Complutense 40, Madrid, Spain.
authors.forename: Pablo L
authors.initials: PL
authors.lastname: Garcia-Muller
authors.affiliation: Departamento de Química, Universidad Autónoma de Madrid, Cantoblanco, 28049 Madrid, Spain.
authors.forename: F
authors.initials: F
authors.lastname: Borondo
authors.affiliation: Grupo de Sistemas Complejos, Universidad Politécnica de Madrid and Departamento de Física y Mecánica, Escuela Técnica Superior de Ingenieros Agrónomos, Universidad Politécnica de Madrid, Madrid, Spain.
authors.forename: R M
authors.initials: RM
authors.lastname: Benito
authors.affiliation: Center for Computational and Molecular Science and Technology, School of Chemistry and Biochemistry, Georgia Institute of Technology, Atlanta, Georgia 30332-0400, USA.
authors.forename: Rigoberto
authors.initials: R
authors.lastname: Hernandez