Electronic wave packet motion in water dimer cation: A many electron description

Ganga Periyasamy, R. D. Levine*, F. Remacle

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

48 Scopus citations

Abstract

The time evolution of a non-stationary electronic wave packet created by a sudden ionization is computed using a multi-reference time-dependent approach at a frozen geometry of the nuclei. The methodology is illustrated for the water dimer cation. The electron density as well as the dipole moment are computed as a function of time and used as a probe for the charge migration following upon the sudden removal of a valence electron. It is shown that there is significant purely electronic dynamics on a few femtosecond time scale and that the characteristics of the charge motion depend of the degree of localization of the initial hole formed in the impulsive ionization process.

Original languageEnglish
Pages (from-to)129-138
Number of pages10
JournalChemical Physics
Volume366
Issue number1-3
DOIs
StatePublished - 10 Dec 2009

Keywords

  • Atto chemistry
  • Coherent electronic states
  • Electron dynamics
  • Quantum dynamics
  • TD-MCCSF

Fingerprint

Dive into the research topics of 'Electronic wave packet motion in water dimer cation: A many electron description'. Together they form a unique fingerprint.

Cite this