NEW LINE LISTS FOR ROVIBRATIONAL AND ROTATIONAL TRANSITIONS WITHIN THE NH X3?? AND OH X2? GROUND STATES

Brooke, James S.A.

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https://hdl.handle.net/2142/50920 Copy

Description

Title

NEW LINE LISTS FOR ROVIBRATIONAL AND ROTATIONAL TRANSITIONS WITHIN THE NH X3?? AND OH X2? GROUND STATES

Author(s)

Brooke, James S.A.

Contributor(s)

• Groenenboom, Gerrit
• Li, Gang
• Western, Colin
• Bernath, Peter F.

Issue Date

2014-06-16

Keyword(s)

Linelists, Lineshapes, Collisions

Abstract

A new line list for rovibrational and rotational transitions within the NH X$^3\Sigma\rm{^-}$ ground state has been created, including line intensities in the form of Einstein \emph{A} and \emph{f}-values, for all possible bands up to v$^\prime$=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$^2\Pi$ 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$^\prime$=13.

Publisher

International Symposium on Molecular Spectroscopy

Type of Resource

text

Language

English

Permalink

http://hdl.handle.net/2142/50920

DOI

https://doi.org/10.15278/isms.2014.MK09

Copyright and License Information

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

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