Integrating raarr (robust automated assignment of rigid rotors) into autofit: progress and prospects

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https://hdl.handle.net/2142/107580

Title: Integrating raarr (robust automated assignment of rigid rotors) into autofit: progress and prospects
Author(s): Rodriguez, Arianna T.
Contributor(s): Shipman, Steven
Issue Date: 2020-06-24
Keyword(s): Comparing theory and experiment
Abstract: Spectral complexity can prove to be a challenge when investigating the rotational spectra of complicated systems and developments in automated fitting tools can reduce the time spent fitting these spectra. In this talk, we discuss our progress towards incorporating the algorithm from RAARR (Robust Automated Assignment of Rigid Rotors)\footnote{Yeh, L.; Satterthwaite, L.; Patterson, D., ``Automated, context-free assignment of asymmetric rotor microwave spectra," \textit{J. Chem. Phys.} \textbf{150}(20), 204122 (2019).} into Autofit and the performance of the combined approaches on typical rotational spectra collected from our lab of small molecules near room temperature where contributions from multiple vibrational states are present. We will also highlight a few recent improvements to Autofit, such as an improved graphical user interface.
Publisher: International Symposium on Molecular Spectroscopy
Type of Resource: Text
Language: eng
Permalink: http://hdl.handle.net/2142/107580