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