New Line Lists for Rovibrational and Rotational Transitions Within the NH and OH X2Π Ground States

Authors

James S. A. Brooke, University of York
Peter F. Bernath, Old Dominion UniversityFollow
Colin Western, University of Bristol
Gang Li, Harvard-Smithsonian Center for Astrophysics
Gerrit Groenenboom, Raboud University Nijmegen

Document Type

Abstract

Publication Date

2014

DOI

10.15278/isms.2014.MK09

Publication Title

2014 International Symposium on Molecular Spectroscopy

Pages

MK09

Conference Name

69th International Symposium on Molecular Spectroscopy, 16-20 June 2014, Urbana-Champaign, Illinois

Abstract

A new line list for rovibrational and rotational transitions within the NH X^3Σ{^-} ground state has been created, including line intensities in the form of Einstein A and f-values, for all possible bands up to v^'=6. The intensities are based on a new dipole moment function (DMF), which has been calculated using the internally contracted MRCI method with an aug-cc-pV6Z basis set. The programs RKR1, LEVEL and PGOPHER were used to calculate line positions and intensities using the most recent spectroscopic observations and the new DMF, and including the rotational dependence on the matrix elements. The Hund's case (b) matrix elements from the LEVEL output have been transformed to the case (a) form required by PGOPHER.

Equivalent calculations have been performed for the OH X^2Π ground state. This includes a new DMF calculation using the internally contracted MR-ACPF method with an aug-cc-pV6Z basis set. A similar line list has been produced for rovibrational and rotational transitions for all possible transitions up to v^'=13.

Rights

Copyright 2014 by the authors. Licensed under a Creative Commons Attribution 4.0 International License. https://creativecommons.org/licenses/by/4.0/

Original Publication Citation

Brooke, J. S. A., Bernath, P. F., Western, C., Li, G., & Groenenboom, G (2014). New line lists for rovibrational and rotational transitions within the NH and OH X²Π ground states [Paper presentation]. 2014 International Symposium on Molecular Spectroscopy, Urbana-Champaign, Illinois. https://doi.org/10.15278/isms.2014.MK09

ORCID

0000-0002-1255-396X (Bernath)

Repository Citation

Brooke, James S. A.; Bernath, Peter F.; Western, Colin; Li, Gang; and Groenenboom, Gerrit, "New Line Lists for Rovibrational and Rotational Transitions Within the NH and OH X2Π Ground States" (2014). Chemistry & Biochemistry Faculty Publications. 317.
https://digitalcommons.odu.edu/chemistry_fac_pubs/317