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Title: Theory of torsional control for G 16 -type molecules

Abstract

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]
  1. Department of Chemistry, Northwestern University, 2145 Sheridan Rd., Evanston, Illinois 60208, USA; Institut für Chemie und Biochemie, Freie Universität Berlin, Takustr. 3, 14195 Berlin, Germany
  2. Department of Chemistry, Northwestern University, 2145 Sheridan Rd., Evanston, Illinois 60208, USA
  3. Institut für Theoretische Physik, Leibniz Universität Hannover, Appelstr. 2, 30167 Hannover, Germany; Institut für Physikalische Chemie, Christian-Albrechts-Universität Kiel, Olshausenstr. 40, 24098 Kiel, Germany
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:
Chemistry; Physics

Citation Formats

Grohmann, Thomas, Seideman, Tamar, and Leibscher, Monika. Theory of torsional control for G 16 -type molecules. United States: N. p., 2018. Web. doi:10.1063/1.4997462.
Grohmann, Thomas, Seideman, Tamar, & Leibscher, Monika. Theory of torsional control for G 16 -type molecules. United States. doi:10.1063/1.4997462.
Grohmann, Thomas, Seideman, Tamar, and Leibscher, Monika. Wed . "Theory of torsional control for G 16 -type molecules". United States. doi:10.1063/1.4997462. https://www.osti.gov/servlets/purl/1540120.
@article{osti_1540120,
title = {Theory of torsional control for G 16 -type molecules},
author = {Grohmann, Thomas and Seideman, Tamar and Leibscher, Monika},
abstractNote = {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 = {2018},
month = {3}
}

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