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Quantum control of molecular motion including electronic polarization effects with a two-stage toolkit

J. Chem. Phys. 122, 084110 (2005); doi:10.1063/1.1854632

Published 17 February 2005

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Gabriel G. Balint-Kurti, Frederick R. Manby, and Qinghua Ren
School of Chemistry, University of Bristol, Bristol BS8 1TS, United Kingdom

Maxim Artamonov, Tak-San Ho, and Herschel Rabitz
Department of Chemistry, Princeton University, Princeton, New Jersey 08544
A method for incorporating strong electric field polarization effects into optimal control calculations is presented. A Born–Oppenheimer-type separation, referred to as the electric-nuclear Born–Oppenheimer (ENBO) approximation, is introduced in which variations of both the nuclear geometry and the external electric field are assumed to be slow compared with the speed at which the electronic degrees of freedom respond to these changes. This assumption permits the generation of a potential energy surface that depends not only on the relative geometry of the nuclei but also on the electric field strength and on the orientation of the molecule with respect to the electric field. The range of validity of the ENBO approximation is discussed in the paper. A two-stage toolkit implementation is presented to incorporate the polarization effects and reduce the cost of the optimal control dynamics calculations. As an illustration of the method, it is applied to optimal control of vibrational excitation in a hydrogen molecule aligned along the field direction. Ab initio configuration interaction calculations with a large orbital basis set are used to compute the H–H interaction potential in the presence of the electric field. The significant computational cost reduction afforded by the toolkit implementation is demonstrated. ©2005 American Institute of Physics
History: Received 8 November 2004; accepted 10 December 2004; published 17 February 2005
Permalink: http://link.aip.org/link/?JCPSA6/122/084110/1
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KEYWORDS and PACS

Keywords
PACS
  • 33.20.Tp
    Vibrational analysis (molecular spectra)
  • 33.80.-b
    Photon interactions with molecules
  • 31.50.-x
    Potential energy surfaces (atoms and molecules)
  • 31.15.Ar
    Ab initio calculations (atoms and molecules)
  • 31.25.-v
    Electron correlation calculations for atoms and molecules
  • 34.20.-b
    Interatomic and intermolecular potentials and forces, potential energy surfaces for collisions
  • YEAR: 2005

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PUBLICATION DATA

ISSN:
0021-9606 (print)   1089-7690 (online)
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