Predicting para-ortho conversion in ammonia

Yang, Guang

Permalink

https://hdl.handle.net/2142/100791 Copy

Description

Title

Predicting para-ortho conversion in ammonia

Author(s)

Yang, Guang

Contributor(s)

• Küpper, Jochen
• Yachmenev, Andrey
• Hartl, Ingmar
• Heyl, Christoph

Issue Date

2018-06-20

Keyword(s)

Mini-symposium: Frequency-Comb Spectroscopy

Abstract

We present a combined theoretical and experimental study of the hyperfine-resolved spectrum of ammonia and its deuterated isotopologues. The calculations have been performed using the variational approach TROVE, a new spectroscopically determined potential energy surface, and ab initio quadrupole, spin-spin, and spin-rotation coupling surfaces. The computed spectroscopic line lists cover transitions between levels with rotational excitations J = 0...20 and vibrational band centers with up to 8000 cm−1 above the zero-point-energy level. For the spectroscopic observation of the para-ortho interconversion we use mid-infrared frequency comb spectroscopy in both ammonia vapour and a cold molecular beam. Furthermore, its modulation by external electric field is discussed. Our theoretical model, i.e., the underlying potential energy surface will be refined using the experimentally observed transitions.

Publisher

International Symposium on Molecular Spectroscopy

Type of Resource

text

Language

eng

Permalink

http://hdl.handle.net/2142/100791

DOI

10.15278/isms.2018.WG08

Copyright and License Information

Copyright 2018 Guang Yang

Owning Collections