Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 128, Issue 18, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.2912066
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The equations of motion (EOMs) for spin orbitals in the coordinate representation are derived within the framework of the time-dependent multiconfiguration theory developed for electronic dynamics of molecules in intense laser fields. We then tailor the EOMs for diatomic (or linear) molecules to apply the theory to the electronic dynamics of a hydrogen molecule in an intense, near-infrared laser field. Numerical results are presented to demonstrate that the time-dependent numerical multiconfiguration wave function is able to describe the correlated electron motions as well as the ionization processes of a molecule in intense laser fields. (C) 2008 American Institute of Physics.
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