CHAPTER 5: Time-dependent Multiconfigurational Theories of Electronic and Nuclear Dynamics of Molecules in Intense Laser Fields

Tsuyoshi Kato, Kaoru Yamanouchi, Hirohiko Kono

Research output: Chapter in Book/Report/Conference proceedingChapter

3 Citations (Scopus)

Abstract

Three multiconfigurational methods to deal with multielectron dynamics and reaction/nuclear dynamics are reviewed, together with their applications to molecules in intense fields. The first one is the multiconfiguration time-dependent Hartree-Fock method for multielectron dynamics of atoms and molecules, where the many-electron wave function is expressed as a linear combination of Slater determinants for different electron configurations. The anisotropic near-infrared induced ionization of a CO molecule is analyzed in terms of the effective potentials for natural orbitals. The second one is the time-dependent adiabatic state approach where the eigenfunctions of the instantaneous electronic Hamiltonian including the dipole interaction with an electric filed are used as expansion bases for nuclear dynamics. The method is applied to reveal the dynamics of various molecules in intense fields such as bond selective dissociation of C2H5OH. The third one is an extended multiconfiguration theory for a whole system consisting of electrons and nuclei. This method can yield the electro-protonic wave function of a hydrogen-containing molecule, such as CH3OH, that satisfies particle statistics of indistinguishable protons.

Original languageEnglish
Title of host publicationCold Chemistry
Subtitle of host publicationMolecular Scattering and Reactivity Near Absolute Zero
EditorsFranck Lepine, Marc J. J. Vrakking
PublisherRoyal Society of Chemistry
Pages139-182
Number of pages44
Edition13
DOIs
Publication statusPublished - 2018

Publication series

NameRSC Theoretical and Computational Chemistry Series
Number13
Volume2018-January
ISSN (Print)2041-3181
ISSN (Electronic)2041-319X

ASJC Scopus subject areas

  • Chemistry(all)
  • Computer Science Applications

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