Reconstruction Of Term Diagrams Without Using A Model Hamiltonian

Brackertz, Stefan

Permalink

https://hdl.handle.net/2142/111428 Copy

Description

Title

Reconstruction Of Term Diagrams Without Using A Model Hamiltonian

Author(s)

Brackertz, Stefan

Contributor(s)

• Schlemmer, Stephan
• Asvany, Oskar
• Kristkeitz, Sven

Issue Date

2021-06-23

Keyword(s)

Theory and Computation

Abstract

The fundamental Ritz combination principle [1] 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 [2] proposed to apply it to protonated methane, CH$_5^+$, which was first done in 2015 [3] and extended in 2017 [4] by our group. Currently, we are elaborating this method to a universal, easy to use tool which can be used for arbitrary spectra. Essentials of the program and examples, including the floppy He-H$_3^+$ system, will be discussed. % \newline\newline [1] W. Ritz, On a new law of series spectra, Astrophys. J. 28 (1908), p. 237. \newline [2] C. Savage, F. Dong, D.J. Nesbitt, Toward a quantum-mechanical understanding of the high-resolution infrared spectrum of CH$_5^+$, in: Contribution TA05, 61st International Symposium on Molecular Spectroscopy, Columbus, OH, USA, 2006.\newline [3] Oskar Asvany, Koichi M. T. Yamada, Sandra Brünken, Alexey Potapov, Stephan Schlemmer. Experimental ground-state combination differences of CH$_5^+$. Science, 347 (2015), pp. 1346-1349.\newline [4] S. Brackertz, S. Schlemmer, O. Asvany, Searching for new symmetry species of CH$_5^+$ – From lines to states without a model, J. Mol. Spectrosc. 342 (2017), p. 73-82.\newline

Publisher

International Symposium on Molecular Spectroscopy

Type of Resource

Text

Language

eng

Permalink

http://hdl.handle.net/2142/111428

DOI

10.15278/isms.2021.WK06

Owning Collections