Extended hydrodynamic approach to quantum-classical nonequilibrium evolution. II. Application to nonpolar solvation

摘要: The mixed quantum-classical formulation derived in our companion paper [D. Bousquet, K. H. Hughes, D. Micha, and I. Burghardt, J. Chem. Phys. 134, 064116 (2011)], which is based upon a hydrodynamic representation of the classical sector, applied to nonequilibrium nonpolar solvation dynamics as exemplified by electronically excited NO molecule rare gas environment. Derived from partition Hamiltonian into primary (quantum) part secondary (classical) equations are formulated for multi-quantum states result explicit motion populations coherences. hierarchy truncated following approximate closure schemes: Gauss-Hermite closure, dynamical density functional theory approximation, generalized Maxwellian closure. A comparison using these three methods showed that suitability particular scheme was dependent on initial conditions character dynamics.