Angular Dependence of Strong Field Ionization of Haloacetylenes HCCX (X = F, Cl, Br, I), Using Time-Dependent Configuration Interaction with an Absorbing Potential

Strong field ionization of haloacetylenes was simulated by time-dependent configuration interaction using all single excitations and a complex absorbing potential. The angular dependence of ionization for HCCX was mapped with static electric fields in the range 0.01–0.06 atomic units and compared wi...

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Bibliographic Details
Published in:Journal of physical chemistry. C 2018-06, Vol.122 (25), p.13751-13757
Main Authors: Hoerner, Paul, Schlegel, H. Bernhard
Format: Article
Language:English
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Summary:Strong field ionization of haloacetylenes was simulated by time-dependent configuration interaction using all single excitations and a complex absorbing potential. The angular dependence of ionization for HCCX was mapped with static electric fields in the range 0.01–0.06 atomic units and compared with the results for CH3X. HCCF ionizes primarily from the CC π orbital. HCCX (X = Cl, Br, I) compounds show increasing amounts of ionization from the halogen π-type lone pair orbitals and have a node perpendicular to the molecular axis. These shapes can be understood in terms of the energies and interactions of the halogen π-type lone pairs with the π orbitals of the CC triple bond.
ISSN:1932-7447
1932-7455
DOI:10.1021/acs.jpcc.8b00619