Femtosecond Photodissociation Dynamics by Velocity Map Imaging. The Methyl Iodide Case

Nalda, R. de; Rubio-Lago, Luis; Loriot, V.; Bañares, Luis

doi:10.1007/978-3-319-02051-8_4

Cited by 2 publications

(2 citation statements)

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“…Strong field ionization and fragmentation of methyl halides CH 3 X (X = F, Cl, Br, or I) have been the subject of several recent studies. − Angle- and momentum-resolved measurements of dissociative ionization and Coulomb explosion reveal an asymmetry that changes as the halogen is varied . With short, intense two color pulses (38 fs, ca.…”

Section: Introductionmentioning

confidence: 99%

Angular Dependence of Strong Field Ionization of CH₃X (X = F, Cl, Br, or I) Using Time-Dependent Configuration Interaction with an Absorbing Potential

Hoerner

Schlegel

2017

J. Phys. Chem. A

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Methyl halides have been used to test basis set effects on simulations of strong field ionization using time dependent configuration interaction with an absorbing potential. Standard atom centered basis sets need to be augmented by several sets of diffuse functions on each atom so that the wave function in the strong field can interact with the absorbing potential used to model ionization. An absorbing basis of 3 s functions, 2 p functions, 3 d functions, and 1 f function is sufficient for CHF. Large absorbing basis sets with 4 s functions, 3 or 4 p functions, 4 or 5 d functions, and 2 f functions are recommended for the heavier halogens. The simulations used static fields in the 0.035-0.07 au range to explore the angular dependence of ionization of methyl halides. CHF ionizes mainly from the methyl group; CHCl and CHBr show ionization from both the methyl group and the halogen, and CHI ionizes almost exclusively from the p orbitals of the iodine.

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Section: Introductionmentioning

confidence: 99%

Angular Dependence of Strong Field Ionization of CH₃X (X = F, Cl, Br, or I) Using Time-Dependent Configuration Interaction with an Absorbing Potential

Hoerner

Schlegel

2017

J. Phys. Chem. A

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“…Halogenated organic molecules have been the focus of several recent strong field studies. − Of particular interest for this study is the measurement of the electron dynamics of charge migration in iodoacetylene. It was found that the orientation of the molecule relative to the field made a significant contribution to the control over charge migration .…”

Section: Introductionmentioning

confidence: 99%

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

Hoerner

Schlegel

2018

J. Phys. Chem. C

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Strong field ionization of haloacetylenes was simulated by timedependent 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 CH 3 X. 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.

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Femtosecond Photodissociation Dynamics by Velocity Map Imaging. The Methyl Iodide Case

Cited by 2 publications

References 71 publications

Angular Dependence of Strong Field Ionization of CH₃X (X = F, Cl, Br, or I) Using Time-Dependent Configuration Interaction with an Absorbing Potential

Angular Dependence of Strong Field Ionization of CH₃X (X = F, Cl, Br, or I) Using Time-Dependent Configuration Interaction with an Absorbing Potential

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

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Femtosecond Photodissociation Dynamics by Velocity Map Imaging. The Methyl Iodide Case

Cited by 2 publications

References 71 publications

Angular Dependence of Strong Field Ionization of CH3X (X = F, Cl, Br, or I) Using Time-Dependent Configuration Interaction with an Absorbing Potential

Angular Dependence of Strong Field Ionization of CH3X (X = F, Cl, Br, or I) Using Time-Dependent Configuration Interaction with an Absorbing Potential

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

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Angular Dependence of Strong Field Ionization of CH₃X (X = F, Cl, Br, or I) Using Time-Dependent Configuration Interaction with an Absorbing Potential

Angular Dependence of Strong Field Ionization of CH₃X (X = F, Cl, Br, or I) Using Time-Dependent Configuration Interaction with an Absorbing Potential