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Energy transfer between azulene and krypton: Comparison between experiment and computation
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10.1063/1.2207608
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Affiliations:
1 Department of Chemistry, Technion-Israel Institute of Technology, Haifa 32000, Israel
a) Electronic mail: chroref@technion.ac.il
J. Chem. Phys. 125, 133105 (2006)
/content/aip/journal/jcp/125/13/10.1063/1.2207608
http://aip.metastore.ingenta.com/content/aip/journal/jcp/125/13/10.1063/1.2207608

## Figures

FIG. 1.

Intermolecular global potential of azulene-Kr for four potentials: Lennard-Jones (LJ), , , and atom-bond (AB) at a rotational temperature of and an internal excitation of . Relative translational energy: (a) , (b) , and (c) .

FIG. 2.

Intermolecular dynamic global potential of azulene-Kr for four potentials: Lennard-Jones (LJ), , , and atom-bond (AB) at a rotational temperature of and an internal excitation of . Relative translational energy: (a) , (b) , and (c) .

FIG. 3.

of azulene-Kr for four potentials: Lennard-Jones (LJ), , , and atom-bond (AB) at a rotational temperature of and an internal excitation of . Relative translational energy: (a) , (b) , and (c) .

FIG. 4.

of azulene-Kr for atom-bond and Lennard-Jones (LJ)-AIM potentials at three rotational temperatures, an internal excitation of , and a relative translational energy of . (a) , (b) , and (c) .

FIG. 5.

Individual supercollision trajectories of azulene-Kr as a function of impact parameter for atom-bond potential at a rotational temperature of and an internal excitation of . Relative translational energy: (a) , (b) , and (c) .

FIG. 6.

of azulene-Kr for atom-bond potential at a rotational temperature of at all impact parameters (엯) and impact parameter (◇), internal excitation of , and relative translational energies of (a) , (b) , and (c) .

FIG. 7.

Average energy transferred in a bin of in up- and down-collisions as a function of collision duration for atom-bond potential at a rotational temperature of and an internal excitation of . Relative translational energy: (a) , (b) , and (c) .

FIG. 8.

Average energy transferred in up- and down-collisions weighted by the probability of having a collision at a given as a function of collision duration for atom-bond potential at a rotational temperature of and an internal excitation of . Relative translational energy: (a) , (b) , and (c) .

FIG. 9.

Experimental (expt) and computed up-collision of azulene-Kr for four potentials: Lennard-Jones (LJ), , , and atom-bond (AB) at a rotational temperature of and an internal excitation of . Relative translational energy: (a) , (b) , and (c) .

FIG. 10.

Experimental and computed down-collision of azulene-Kr for four potentials: Lennard-Jones (LJ), , , and atom-bond (AB) at a rotational temperature of and an internal excitation of . Relative translational energy: (a) , (b) , and (c) .

## Tables

Table I.

Experimental and calculated normal mode frequencies of azulene.

Table II.

Intermolecular parameters and charge distributions, in , on the atoms of azulene. The integers in the table refer to the numbering system in Appendix A [Lennard-Jones intermolecular potential parameters (Ref. 60) C–Kr: , ; H–Kr: , ; ].

Table III.

Energy transfer quantities for four intermolecular potentials in Kr-azulene collisions. in units of and in picoseconds. Excitation : rotational .

Table IV.

Energy transfer quantities in Kr-azulene collisions for impact . in units of and in picosecond. Excitation , rotational , and atom-bond intermolecular potential.

/content/aip/journal/jcp/125/13/10.1063/1.2207608
2006-10-02
2014-04-19

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