Coordinate system used to locate the argon atom around the naphthalene molecule.
Potential energy curves along the x, y, and z axes (upper panel), and around the same axes at fixed distance from the center of mass (lower panel). The continuous lines refer to the present potential, and the CCSD(T) data are denoted by empty circles.
Average energies transferred during collision between argon and naphthalene obtained from classical and ring-polymer molecular dynamics, as a function of the initial temperature T i . (Upper panel) vibrational energy; (lower panel) rotational energy.
Probability distribution P(E ′, E) of the total energy transferred during collisions between argon and naphthalene at an initial temperature T i = 300 K, obtained from classical and ring-polymer molecular dynamics simulations in which the rovibrational energy is evaluated by short-time averages of the virial expression over 1 ps (red curve) or 0.5 ps only (blue curve).
Probability distribution of the collision duration τ evaluated using the FOBS method, as obtained from classical and ring-polymer molecular dynamics simulations and for an initial naphthalene temperature of T i = 300 K. The inset shows the variations of the average duration ⟨τ⟩ as a function of increasing T i .
Representative lowest-energy structures found for selected naphthalene@Ar n complexes.
IR absorption spectra of naphthalene in cluster- and matrix-isolated environments, near the C–H stretchings bands. The bands are highlighted according to the classical or quantum (centroid) molecular dynamics simulations used to generate them, and the vertical lines locate the two lines in the bare molecule.
Distributions of inherent structure energies obtained by quenching the thermal equilibrium sample of classical (full black bars) and centroid (empty red bars) molecular dynamics for (a) the naphthalene@Ar50 complex; (b) naphthalene in a 859-atom argon matrix with periodic boundary conditions.
Optimized values of the parameters of the potential. The charge of the remaining hydrogen atom is obtained by enforcing global charge neutrality.
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