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Title: Theory of torsional control for G16-type molecules

Abstract

Here, we introduce a four-dimensional quantum model for describing the torsional control with moderately strong, non-resonant laser pulses of G16-type molecules in the electronic ground state, based on the symmetry-adapted variational method. We define conditions for which lower-dimensional models, commonly used to simulate the strong-field control of molecular torsions, are reliable approximations to a four-dimensional treatment. In particular, we study the role of different types of rotational-torsional couplings—the field-free coupling and the field-induced coupling—and show that the conclusions recently drawn on the role of rotational-torsional couplings in the process of torsional alignment are not correct in general. Furthermore, we demonstrate how important an adequate description of the molecular polarizability is for reliably predicting the torsional alignment.

Authors:
ORCiD logo [1];  [2];  [3]
+ Show Author Affiliations
  1. Northwestern Univ., Evanston, IL (United States). Dept. of Chemistry; Freie Univ., Berlin (Germany). Inst. fur Chemie und Biochemie
  2. Northwestern Univ., Evanston, IL (United States). Dept. of Chemistry
  3. Leibniz Univ. Hannover, Hannover (Germany). Inst. fur Theoretische Physik; Christian-Albrechts-Univ.t Kiel, Kiel (Germany). Inst. fur Physikalische Chemie
Publication Date:
Research Org.:
Northwestern Univ., Evanston, IL (United States)
Sponsoring Org.:
USDOE Office of Science (SC)
OSTI Identifier:
1540120
Alternate Identifier(s):
OSTI ID: 1423508
Grant/Contract Number:  
FG02-04ER15612
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 148; Journal Issue: 9; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics (AIP)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; Chemistry; Physics

Citation Formats

Grohmann, Thomas, Seideman, Tamar, and Leibscher, Monika. Theory of torsional control for G16-type molecules. United States: N. p., 2018. Web. doi:10.1063/1.4997462.
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Grohmann, Thomas, Seideman, Tamar, & Leibscher, Monika. Theory of torsional control for G16-type molecules. United States. https://doi.org/10.1063/1.4997462
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Grohmann, Thomas, Seideman, Tamar, and Leibscher, Monika. Fri . "Theory of torsional control for G16-type molecules". United States. https://doi.org/10.1063/1.4997462. https://www.osti.gov/servlets/purl/1540120.
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@article{osti_1540120,
title = {Theory of torsional control for G16-type molecules},
author = {Grohmann, Thomas and Seideman, Tamar and Leibscher, Monika},
abstractNote = {Here, we introduce a four-dimensional quantum model for describing the torsional control with moderately strong, non-resonant laser pulses of G16-type molecules in the electronic ground state, based on the symmetry-adapted variational method. We define conditions for which lower-dimensional models, commonly used to simulate the strong-field control of molecular torsions, are reliable approximations to a four-dimensional treatment. In particular, we study the role of different types of rotational-torsional couplings—the field-free coupling and the field-induced coupling—and show that the conclusions recently drawn on the role of rotational-torsional couplings in the process of torsional alignment are not correct in general. Furthermore, we demonstrate how important an adequate description of the molecular polarizability is for reliably predicting the torsional alignment.},
doi = {10.1063/1.4997462},
journal = {Journal of Chemical Physics},
number = 9,
volume = 148,
place = {United States},
year = {Fri Mar 02 00:00:00 EST 2018},
month = {Fri Mar 02 00:00:00 EST 2018}
}
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https://doi.org/10.1063/1.4997462
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