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 journalArticle

57 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 languageEnglish
Article number184102
JournalJournal of Chemical Physics
Volume128
Issue number18
DOIs
Publication statusPublished - 2008 May 26

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Fingerprint Dive into the research topics of 'Time-dependent multiconfiguration theory for electronic dynamics of molecules in intense laser fields: A description in terms of numerical orbital functions'. Together they form a unique fingerprint.

  • Cite this