Article
TDCI simulation of the strongfield ionization of polyenes.
Department of Chemistry, Wayne State University, Detroit, Michigan 48202, United States.
The Journal of Physical Chemistry A (Impact Factor: 2.77). 06/2012; 116(26):71618. DOI: 10.1021/jp302389a Source: PubMed

Article: Enhanced ionization of the nonsymmetric HeH(+) molecule driven by intense ultrashort laser pulses.
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ABSTRACT: We study enhanced single and double ionizations and enhanced single and double excitations in the nonsymmetric twoelectron diatomic molecular ion HeH(+) in an intense ultrashort laser pulse linearly polarized along the internuclear axis (z axis). We solve a threedimensional timedependent Schrödinger equation, TDSE, via correlated twoelectron ab initio calculations within the fixednuclei approximation. A complex scaling method is used for calculation of both single and double ionizations. These nonperturbative processes increase with large internuclear distance R and reach a maximum at some critical distance Rc and decrease by further increase of R. This enhanced ionization (EI) at Rc is accompanied by enhanced single and double excitation processes. Furthermore, EI is stronger when the permanent dipole moment of the molecule and the electric field at the peak of the laser pulse are antiparallel than when they are parallel. We predict analytically the Rc at which the enhancement of all these molecular processes happens in HeH(+) from a simple quasistatic model and investigate the effect of Carrier Envelope Phase on these nonlinear nonperturbative processes.The Journal of Chemical Physics 08/2013; 139(8):084315. · 3.12 Impact Factor 
Article: Multicomponent dynamics of coupled quantum subspaces and fieldinduced molecular ionizations.
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ABSTRACT: To describe successive ionization steps of a manyelectron atom or molecule driven by an ultrashort, intense laser pulse, we introduce a hierarchy of successive twosubspace Feshbach partitions of the Nelectron Hilbert space, and solve the partitioned timedependent Schrödinger equation by a shorttime unitary algorithm. The partitioning scheme allows one to use different level of theory to treat the manyelectron dynamics in different subspaces. We illustrate the procedure on a simple twoactiveelectron model molecular system subjected to a fewcycle extreme UltraViolet (XUV) pulse to study channelresolved photoelectron spectra as a function of the pulse's central frequency and duration. We observe how the momentum and kineticenergy distributions of photoelectrons accompanying the formation of the molecular cation in a given electronic state (channel) change as the XUV fewcycle pulse's width is varied, from a form characteristic of an impulsive ionization regime, corresponding to the limit of a deltafunction pulse, to a form characteristic of multiphoton abovethreshold ionization, often associated with continuouswave infinitely long pulse.The Journal of Chemical Physics 12/2013; 139(24):244102. · 3.12 Impact Factor
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