2023 Fiscal Year Annual Research Report
Time-dependent rovibronic wavefunctions of diatomic molecules
| Project/Area Number |
21K04990
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| Research Institution | The University of Tokyo |
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Principal Investigator |
LOETSTEDT ERIK 東京大学, 大学院理学系研究科(理学部), 准教授 (80632984)
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| Project Period (FY) |
2021-04-01 – 2024-03-31
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| Keywords | TDSE / Multiconfig. methods / Many-particle dynamics / Strong-field chemistry / Diatomic molecules |
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| Outline of Annual Research Achievements |
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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| Remarks |
Links to publications in preparation will appear on this webpage after publication.
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