1887
banner image
No data available.
Please log in to see this content.
You have no subscription access to this content.
No metrics data to plot.
The attempt to load metrics for this article has failed.
The attempt to plot a graph for these metrics has failed.
A simple but accurate potential for the naphthalene-argon complex: Applications to collisional energy transfer and matrix isolated IR spectroscopy
Rent:
Rent this article for
USD
10.1063/1.4773469
/content/aip/journal/jcp/138/3/10.1063/1.4773469
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/3/10.1063/1.4773469

Figures

Image of FIG. 1.
FIG. 1.

Coordinate system used to locate the argon atom around the naphthalene molecule.

Image of FIG. 2.
FIG. 2.

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.

Image of FIG. 3.
FIG. 3.

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.

Image of FIG. 4.
FIG. 4.

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).

Image of FIG. 5.
FIG. 5.

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 .

Image of FIG. 6.
FIG. 6.

Representative lowest-energy structures found for selected naphthalene@Ar n complexes.

Image of FIG. 7.
FIG. 7.

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.

Image of FIG. 8.
FIG. 8.

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.

Tables

Generic image for table
Table I.

Optimized values of the parameters of the potential. The charge of the remaining hydrogen atom is obtained by enforcing global charge neutrality.

Loading

Article metrics loading...

/content/aip/journal/jcp/138/3/10.1063/1.4773469
2013-01-16
2014-04-24
Loading

Full text loading...

This is a required field
Please enter a valid email address
752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: A simple but accurate potential for the naphthalene-argon complex: Applications to collisional energy transfer and matrix isolated IR spectroscopy
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/3/10.1063/1.4773469
10.1063/1.4773469
SEARCH_EXPAND_ITEM