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• W2085657943 startingPage "3463" @default.
• W2085657943 abstract "Intense laser field dissociations of the acetylene dication C2H22+ are studied by an ab initio Ehrenfest dynamics method with time-dependent density functional theory. Various field frequencies (9.5∼13.6 eV) and field directions are applied to a Boltzmann ensemble of C2H22+ molecules. With the laser field perpendicular to the molecular axis, four fragmentation channels are observed at high frequency with no dominant pathway. With the field parallel to the molecular axis, fragmentations occur at all frequencies and the amount of C−H bond breakage increases with laser frequency. Selective dissociation patterns are observed with low-frequency fields parallel to the molecular axis. A systematic analysis of excited-state potential energy surfaces is used to rationalize the simulation results." @default.
• W2085657943 created "2016-06-24" @default.
• W2085657943 creator A5009969515 @default.
• W2085657943 creator A5040582323 @default.
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• W2085657943 date "2009-03-25" @default.
• W2085657943 modified "2023-10-17" @default.
• W2085657943 title "Laser-Controlled Dissociation of C₂H₂²⁺: Ehrenfest Dynamics Using Time-Dependent Density Functional Theory" @default.
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• W2085657943 doi "https://doi.org/10.1021/jp811431u" @default.
• W2085657943 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/19354313" @default.
• W2085657943 hasPublicationYear "2009" @default.
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