University of Illinois Urbana-Champaign

From lines to states without a model

Brackertz, Stefan

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1190181.pdf
3243.pdf

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https://hdl.handle.net/2142/100642

Description

Title
From lines to states without a model
Author(s)
Brackertz, Stefan
Contributor(s)
  • Asvany, Oskar
  • Schlemmer, Stephan
Issue Date
2018-06-19
Keyword(s)
Mini-symposium: New Ways of Understanding Molecular Spectra
Date of Ingest
  • 2018-08-17T16:09:25Z
  • 2018-12-12T22:35:30Z
Abstract
The fundamental Ritz combination principle a originally found for atoms has also been applied to molecules as a method to reconstruct the energy states from measured lines without relying on any model Hamiltonian. In 2006 Nesbitt and coworkers b proposed to apply it to protonated methane, CH+ 5 . We used this idea to reconstruct a part of its ground state energies employing spectra of combination differences (CDs) determined from very high resolution ro-vibrational data c . Since then the method has been significantly improved d as the CD lines essentially represent kernel density estimations, a well-known tool in mathematics. Furthermore, a combinatorial approach has been developed to reconstruct vibrational ground states as well as vibrationally excited states from the CD spectra without relying on measurements at different temperatures. As a result, 1063 of the 2897 measured lines of CH+ 5 being part of four different symmetry species could be assigned. This allowed for a comparison of the measurements with the analytical model of Schmiedt et al. e as well as with the ab initio calculations of Wang and Carrington f .
Publisher
International Symposium on Molecular Spectroscopy
Type of Resource
text
Genre of Resource
Conference Paper / Presentation
Language
eng
Permalink
http://hdl.handle.net/2142/100642
DOI
10.15278/isms.2018.TH06
Copyright and License Information
Copyright 2018 Stefan Brackertz

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Abstracts & Presentations - 2018 International Symposium on Molecular Spectroscopy PRIMARY