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Equivalence of the Ehrenfest theorem and the fluid-rotor model for mixed quantum/classical theory of collisional energy transfer
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10.1063/1.4801430
/content/aip/journal/jcp/138/16/10.1063/1.4801430
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/16/10.1063/1.4801430
View: Figures

Figures

Image of FIG. 1.
FIG. 1.

Time evolution of the average moment of inertia of CO molecule along the example trajectory discussed in the text. The post-collisional dynamics is clearly seen.

Image of FIG. 2.
FIG. 2.

Evolution of vibrational state populations in CO during its collision with He atom, as they follow the example trajectory discussed in the text. Vibrational state-to-state transitions occur during the relatively short time of collision.

Image of FIG. 3.
FIG. 3.

Evolution of average vibrational energy of CO (quantum expectation value) during its collision with He atom, as they follow the example trajectory discussed in the text. The post-collisional dynamics is seen.

Image of FIG. 4.
FIG. 4.

Evolution of classical rotational energy of CO during its collision with He atom, as colliding partners follow the example trajectory discussed in the text. The post-collisional dynamics is seen.

Image of FIG. 5.
FIG. 5.

Evolution of three Cartesian components of torque , as CO collides with He atom, following the example trajectory discussed in the text.

Image of FIG. 6.
FIG. 6.

Total energy conservation in the mixed quantum/classical calculations. Correct method (green) uses Eq. ??? for the mean tensor of inertia. Alternative methods discussed in the text (blue and red) give wrong results, δE ≠ 0.

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/content/aip/journal/jcp/138/16/10.1063/1.4801430
2013-04-23
2014-04-20
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Equivalence of the Ehrenfest theorem and the fluid-rotor model for mixed quantum/classical theory of collisional energy transfer
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/16/10.1063/1.4801430
10.1063/1.4801430
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