A theoretical investigation of the feasibility of Tannor-Rice type control: Application to selective bond breakage in gas-phase dihalomethanes
Publication: Research - peer-review › Journal article – Annual report year: 2012
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A theoretical investigation of the feasibility of Tannor-Rice type control: Application to selective bond breakage in gas-phase dihalomethanes. / Shu, Chuan-Cun; Rozgonyi, Tamas; Gonzalez, Leticia; Henriksen, Niels Engholm.
In: Journal of Chemical Physics, Vol. 136, No. 17, 2012, p. 174303.Publication: Research - peer-review › Journal article – Annual report year: 2012
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TY - JOUR
T1 - A theoretical investigation of the feasibility of Tannor-Rice type control: Application to selective bond breakage in gas-phase dihalomethanes
A1 - Shu,Chuan-Cun
A1 - Rozgonyi,Tamas
A1 - Gonzalez,Leticia
A1 - Henriksen,Niels Engholm
AU - Shu,Chuan-Cun
AU - Rozgonyi,Tamas
AU - Gonzalez,Leticia
AU - Henriksen,Niels Engholm
PB - American Institute of Physics
PY - 2012
Y1 - 2012
N2 - <p>Within the math absorption band of CH<sub>2</sub>BrCl, we theoretically analyze the laser-induced control of the Br/Cl branching ratio, Br + CH<sub>2</sub>Cl ← CH<sub>2</sub>BrCl → CH<sub>2</sub>Br + Cl, with CH<sub>2</sub>BrCl initially in its vibrational ground state. For weak-field excitation, the Br/Cl branching ratio increases as a function of wavelength, however, for wavelengths below 180 nm the branching ratio cannot be made smaller than 0.4. Using optimal control theory, we show that the branching ratio can be made significantly less than 0.4, only when very strong fields are employed. Thus, the present work strongly suggests that a Tannor-Rice type laser control mechanism for selective bond breakage in CH<sub>2</sub>BrCl cannot take place without accompanying photoionization.</p>
AB - <p>Within the math absorption band of CH<sub>2</sub>BrCl, we theoretically analyze the laser-induced control of the Br/Cl branching ratio, Br + CH<sub>2</sub>Cl ← CH<sub>2</sub>BrCl → CH<sub>2</sub>Br + Cl, with CH<sub>2</sub>BrCl initially in its vibrational ground state. For weak-field excitation, the Br/Cl branching ratio increases as a function of wavelength, however, for wavelengths below 180 nm the branching ratio cannot be made smaller than 0.4. Using optimal control theory, we show that the branching ratio can be made significantly less than 0.4, only when very strong fields are employed. Thus, the present work strongly suggests that a Tannor-Rice type laser control mechanism for selective bond breakage in CH<sub>2</sub>BrCl cannot take place without accompanying photoionization.</p>
KW - PHYSICS,
KW - QUANTUM-OPTIMAL-CONTROL
KW - WAVE-PACKET
KW - LASER-PULSE
KW - PHOTODISSOCIATION DYNAMICS
KW - EXPECTATION VALUE
KW - CH2BRCL
KW - SYSTEMS
KW - NM
KW - FRAGMENTATION
KW - IONIZATION
UR - http://jcp.aip.org.globalproxy.cvt.dk/resource/1/jcpsa6/v136/i17/p174303_s1
U2 - 10.1063/1.4706603
DO - 10.1063/1.4706603
JO - Journal of Chemical Physics
JF - Journal of Chemical Physics
SN - 0021-9606
IS - 17
VL - 136
SP - 174303
ER -