University of Illinois Urbana-Champaign

The "lego Brick" Approach At Work: A Cost-effective Strategy For Predicting Accurate Rotational Constants

Puzzarini, Cristina

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TI01_1.pdf
6347.pdf

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https://hdl.handle.net/2142/116803

Description

Title
The "lego Brick" Approach At Work: A Cost-effective Strategy For Predicting Accurate Rotational Constants
Author(s)
Puzzarini, Cristina
Contributor(s)
  • Melosso, Mattia
  • Alessandrini, Silvia
  • Ye, Hexu
Issue Date
2022-06-21
Keyword(s)
Mini-symposium: Benchmarking in Spectroscopy
Abstract
The ``Lego brick'' model \footnote{A. Melli, F. Tonolo, V. Barone, C. Puzzarini, J. Phys. Chem. A \textbf{125}, 9904 (2021)} is based on the idea that a molecular system can be seen as formed by different fragments (``Lego bricks''). If accurate semi-experimental equilibrium geometries are available for these fragments, then the template molecule approach \footnote{M. Piccardo, E. Penocchio, C. Puzzarini, M. Biczysko, V. Barone, J. Phys. Chem. A \textbf{119}, 2058 (2015)} can be used to account for the modifications occurring when going from the isolated fragment to the molecular system under investigation. The linear regression model \footnote{G. Ceselin, V. Barone, N. Tasinato, J. Chem. Theory Comput. \textbf{17}, 7290 (2021)} can be employed to correct the linkage between the different fragments. The application of the ``Lego brick'' approach to substituted (mainly CN and CCH) benzenes and small PAHs will be presented. Rotational constants will be used to test the accuracy of these structures.
Publisher
International Symposium on Molecular Spectroscopy
Type of Resource
text
Genre of Resource
Conference Paper / Presentation
Language
eng
Handle URL
https://hdl.handle.net/2142/116803
DOI
https://doi.org/10.15278/isms.2022.TI01
Copyright and License Information
Copyright 2022 held by the authors

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Abstracts & Presentations - 2022 International Symposium on Molecular Spectroscopy PRIMARY