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A theoretical investigation of the feasibility of Tannor-Rice type control: Application to selective bond breakage in gas-phase dihalomethanes
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10.1063/1.4706603
/content/aip/journal/jcp/136/17/10.1063/1.4706603
http://aip.metastore.ingenta.com/content/aip/journal/jcp/136/17/10.1063/1.4706603
View: Figures

Figures

Image of FIG. 1.
FIG. 1.

Schematic diagram for optimal control of photodissociation of CH2BrCl and the adiabatic potential surfaces. The molecule is assumed to be pre-oriented in the laboratory frame, as illustrated in the inset.

Image of FIG. 2.
FIG. 2.

Potential coupling V 12, the difference potential V 2V 1, and the target operator . The black dots mark the position of the vibrational ground state, i.e., the Franck-Condon region.

Image of FIG. 3.
FIG. 3.

(a) The final populations on the first (P 1) and second (P 2) excited states and in the target region (P T ), (b) the Br/Cl branching ratio as a function of iteration. The transition dipole moments are assumed to be constant with a value of 1 a.u.

Image of FIG. 4.
FIG. 4.

(a) The time-dependent electric field and (b) the Husimi transform power spectrum as a function of time and frequency for the optimized laser pulse obtained after 65 iterations. (c) Time-dependent populations in V 0 (P 0), V 1 (P 1), and V 2 (P 2). (d) Time-integrated total flux in the channels CH2Cl + Br for the first excited state and CH2Br + Cl for the second excited state. The transition dipole moments are assumed to be constant with a value of 1 a.u.

Image of FIG. 5.
FIG. 5.

Plots of the vibrational probability density in the ground and the second excited state during the action of the pulse in Fig. 4(a). The dashed lines indicate that r 1 = r 2. The transition dipole moments are assumed to be constant with a value of 1 a.u.

Image of FIG. 6.
FIG. 6.

(a) The final populations on the first and second excited states and in the target region, (b) the Br/Cl branching ratio as a function of iteration with the constant transition dipole moments |μ01| = 0.185 a.u. and |μ02| = 0.275 a.u. corresponding to the ab initio values at vertical excitation.

Image of FIG. 7.
FIG. 7.

(a) The time-dependent electric field and (b) the Husimi transform power spectrum as a function of time and frequency for the optimized laser pulse obtained after 83 iterations. (c) Time-dependent populations in V 0 (P 0), V 1 (P 1), and V 2 (P 2). (d) Time-integrated total flux in the channels CH2Cl + Br for the first excited state and CH2Br + Cl for the second excited state. Constant transition dipole moments |μ01| = 0.185 a.u. and |μ02| = 0.275 a.u. are assumed corresponding to the ab initio values at vertical excitation.

Image of FIG. 8.
FIG. 8.

The optimized time-dependent electric field using the real transition dipole moment surfaces. Note that the frequency filter has been removed.

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/content/aip/journal/jcp/136/17/10.1063/1.4706603
2012-05-01
2014-04-20
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: A theoretical investigation of the feasibility of Tannor-Rice type control: Application to selective bond breakage in gas-phase dihalomethanes
http://aip.metastore.ingenta.com/content/aip/journal/jcp/136/17/10.1063/1.4706603
10.1063/1.4706603
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