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231225s2019 xx |||||o 00| ||eng c |
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|a 10.1002/jcc.25576
|2 doi
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|a pubmed25n0966.xml
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|a DE-627
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|a eng
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|a Shi, Xuetao
|e verfasserin
|4 aut
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|a Controlling the strong field fragmentation of ClCHO+ using two laser pulses -an ab initio molecular dynamics simulation
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|c 2019
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|a Text
|b txt
|2 rdacontent
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|a ƒaComputermedien
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|2 rdamedia
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|a ƒa Online-Ressource
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|a Date Revised 20.11.2019
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|a published: Print-Electronic
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|a Citation Status PubMed-not-MEDLINE
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|a © 2018 Wiley Periodicals, Inc.
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|a For a single, intense 7 μm linearly polarized laser pulse, we found that the branching ratio for the fragmentation of ClCHO+ → Cl + HCO+ , H + ClCO+ , HCl+ +CO depended strongly on the orientation of the molecule (J. Phys. Chem. Lett. 2012, 3 2541). The present study explores the possibility of controlling the branching ratio for fragmentation by using two independent pulses with different frequencies, alignment and delay. Born-Oppenheimer molecular dynamics simulations in the laser field were carried out with the B3LYP/6-311G(d,p) level of theory using combinations of 3.5, 7 and 10.5 μm sine squared pulses with field strengths of 0.03 au (peak intensity of 3.15×1013 W/cm2 ) and lengths of 560 fs. A 3.5 μm pulse aligned with the C-H bond and a 10.5 μm pulse perpendicular to the C-H bond produced a larger branching ratio for HCl+ +CO than a comparable single 7 μm pulse. When the 10.5 μm pulse was delayed by one quarter of the pulse envelope, the branching ratio for the high energy product, (HCl+ +CO 73%) was a factor of three larger than the low energy product (Cl + HCO+ , 25%). By contrast, when the 3.5 μm pulse was delayed by one quarter of the pulse envelope, the branching ratio was reversed (HCl+ +CO 38%; Cl + HCO+ , 60%). Continuous wavelet analysis was used to follow the interaction of the laser with the various vibrational modes as a function of time. © 2018 Wiley Periodicals, Inc
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|a Journal Article
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|a Born-Oppenheimer molecular dynamics
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|a Strong field chemistry
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|a aligned molecules
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|a mode selective chemistry
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| 650 |
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|a wavelet analysis
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| 700 |
1 |
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|a Schlegel, H Bernhard
|e verfasserin
|4 aut
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| 773 |
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|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 40(2019), 1 vom: 05. Jan., Seite 200-205
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnns
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| 773 |
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|g volume:40
|g year:2019
|g number:1
|g day:05
|g month:01
|g pages:200-205
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|u http://dx.doi.org/10.1002/jcc.25576
|3 Volltext
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