| 研究開始時の研究の概要 |
I aim to develop an approximate method for the solution of the time-dependent Schroedinger equation which can describe the time-dependent dynamics of molecules interacting with intense laser pulses. All three molecular degrees of freedom (electronic, vibrational and rotational) are included in the theoretical formulation. The proposed approach will enable the simulation of the time-dependent motion of molecules simultaneously rotating, vibrating, and being electronically excited in an intense laser field.
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| 研究実績の概要 |
In this research project, the goal was to develop a method capable of describing the correlated time-dependent quantum mechanical motion of electrons and nuclei in diatomic molecules. The aim was to include electronic motion, vibrational motion, as well as rotational motion in the theoretical treatment, thereby going beyond standard approaches where one or more degrees of freedom are excluded.
I have succeeded in the implementation of a quantum method describing the complete time-dependent motion of a diatomic molecule. The method is based on the time-dependent multiconfiguration approach, where the molecular wavefunction is expanded in a linear combination of time-dependent electronic configuration functions multiplied by time-dependent nuclear configuration functions. The electronic and nuclear configurations are constructed from time-dependent single-particle orbitals, which allows for an efficient description of extensive excitation and ionization.
The method has been assessed by a proof-of-principle application to the hydrogen molecular ion exposed to an intense, short-pulsed laser field. I have shown that both rotational excitation, electronic excitation as well as ionization can be well described by the proposed method. This result paves the way towards a general, complete method for the simulation of the time-dependent quantum dynamics of small molecules.
A summary of the main results have submitted for publication in a scientific journal.
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