Time-dependent density functional theory calculations of Ehrenfest dynamics of laser controlled dissociation of NO+: pulse length and sequential multiple single-photon processes

Wenkel Liang; Christine M Isborn; Alex Lindsay; Xiaosong Li; Stanley M Smith; Robert J Levis

doi:10.1021/jp102013b

Time-dependent density functional theory calculations of Ehrenfest dynamics of laser controlled dissociation of NO+: pulse length and sequential multiple single-photon processes

J Phys Chem A. 2010 Jun 3;114(21):6201-6. doi: 10.1021/jp102013b.

Authors

Wenkel Liang¹, Christine M Isborn, Alex Lindsay, Xiaosong Li, Stanley M Smith, Robert J Levis

Affiliation

¹ University of Washington, Department of Chemistry, Box 351700, Seattle, Washington 98195-1700, USA.

PMID: 20450207
DOI: 10.1021/jp102013b

Abstract

Intense laser field controlled dissociation reactions of the nitric oxide cation (NO(+)) are studied by ab initio Ehrenfest dynamics with time-dependent density functional theory. Intense electric fields with five different pulse lengths are compared, combined with potential energy surface and density of state analysis, to reveal the effect of pulse length on the control mechanism. Controllable dissociative charge states are observed, and the correlation between the laser pulse length and the probability of sequential multiple single-photon processes is presented. This work introduces a concept of using laser pulse length to control the sequential multiple single-photon process.