Geometrical optimization approach to wave packet localization

We derive a variational approach to control the position and dispersion of a vibrational wave packet by optimizing its initial state, proposing different functionals that maximize the probability of finding the wave packet within a predetermined spatial region or minimize deviations of its average position and dispersion with respect to the desired values. Through optical excitation to a photodissociative potential, the method can be used to prepare wave packets at nearly any desired bond length with small dispersion. These wave packets can then be addressed by a second pump pulse to probe otherwise inaccessible molecular configurations and enhance the yield of highly non-Franck-Condon transitions.

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Publication Details

Journal
The Journal of Chemical Physics
Published
2026-10-26
DOI
https://doi.org/10.1063/5.0357560
Primary Topic
Laser-Matter Interactions and Applications
Type
article
Field-Weighted Citation Impact
0.00

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article

Geometrical optimization approach to wave packet localization

Bo Y. Chang, Ignacio R. Solá, Seokmin Shin, David Veintemillas
The Journal of Chemical Physics
Laser-Matter Interactions and Applications
article

Geometrical optimization approach to wave packet localization

Bo Y. Chang, Ignacio R. Solá, Seokmin Shin, David Veintemillas
article en

Abstract

We derive a variational approach to control the position and dispersion of a vibrational wave packet by optimizing its initial state, proposing different functionals that maximize the probability of finding the wave packet within a predetermined spatial region or minimize deviations of its average position and dispersion with respect to the desired values. Through optical excitation to a photodissociative potential, the method can be used to prepare wave packets at nearly any desired bond length with small dispersion. These wave packets can then be addressed by a second pump pulse to probe otherwise inaccessible molecular configurations and enhance the yield of highly non-Franck-Condon transitions.

The Journal of Chemical PhysicsVol. 165(16)
Universidad Complutense de Madrid (ES), Seoul National University (KR)
Comunidad de Madrid, Ministerio de Ciencia, Innovación y Universidades, Ministry of Science and ICT, South Korea
Openalex Percentile: Top 20%
Laser-Matter Interactions and Applications
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