Time-dependent multiconfiguration theory for electronic dynamics of molecules in intense laser fields: A description in terms of numerical orbital functions

Tsuyoshi Kato; Hirohiko Kono

doi:10.1063/1.2912066

Time-dependent multiconfiguration theory for electronic dynamics of molecules in intense laser fields: A description in terms of numerical orbital functions

Tsuyoshi Kato, Hirohiko Kono

Research output: Contribution to journal › Article › peer-review

67 Citations (Scopus)

Abstract

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.

Original language	English
Article number	184102
Journal	Journal of Chemical Physics
Volume	128
Issue number	18
DOIs	https://doi.org/10.1063/1.2912066
Publication status	Published - 2008
Externally published	Yes

ASJC Scopus subject areas

Physics and Astronomy(all)
Physical and Theoretical Chemistry

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10.1063/1.2912066

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title = "Time-dependent multiconfiguration theory for electronic dynamics of molecules in intense laser fields: A description in terms of numerical orbital functions",

abstract = "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.",

author = "Tsuyoshi Kato and Hirohiko Kono",

note = "Funding Information: The authors are grateful to Professor Y. Fujimura, Professor Y. Ohtsuki, Professor A. Fujii, and Professor K. Yamanouchi for their valuable discussions and encouragements. This research was partially supported by the Ministry of Education, Science, Sports and Culture, Grant-in-Aid for Scientific Research No. 1935001, Scientific Research on Priority Areas, “Control of Molecules in Intense Laser Fields” (No. 419), “Molecular Theory for Real Systems” (No. 461), Young Scientists (B) No. 17750003, and the Global COE Program for Chemistry Innovation.",

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doi = "10.1063/1.2912066",

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AU - Kato, Tsuyoshi

AU - Kono, Hirohiko

N1 - Funding Information: The authors are grateful to Professor Y. Fujimura, Professor Y. Ohtsuki, Professor A. Fujii, and Professor K. Yamanouchi for their valuable discussions and encouragements. This research was partially supported by the Ministry of Education, Science, Sports and Culture, Grant-in-Aid for Scientific Research No. 1935001, Scientific Research on Priority Areas, “Control of Molecules in Intense Laser Fields” (No. 419), “Molecular Theory for Real Systems” (No. 461), Young Scientists (B) No. 17750003, and the Global COE Program for Chemistry Innovation.

PY - 2008

Y1 - 2008

N2 - 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.

AB - 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.

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Time-dependent multiconfiguration theory for electronic dynamics of molecules in intense laser fields: A description in terms of numerical orbital functions

Abstract

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