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Line strengths of rovibrational and rotational transitions within the X3Σ- ground state of NH

Research output: Contribution to journalArticle

  • James S A Brooke
  • Peter F. Bernath
  • Colin M. Western
  • Marc C. Van Hemert
  • Gerrit C. Groenenboom
Original languageEnglish
Article number054310
JournalJournal of Chemical Physics
Volume141
Journal issue5
DOIs
StatePublished - 7 Aug 2014

Abstract

A new line list for rovibrational and rotational transitions, including fine structure, within the NH X3Σ- ground state has been created. It contains line intensities in the form of Einstein A and f-values, for all possible bands up to v′ = 6, and for J up to between 25 and 44. The intensities are based on a new dipole moment function (DMF), which has been calculated using the internally contracted multi-reference configuration interaction 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 line position observations and the new DMF, including the rotational dependence on the matrix elements. The Hund's case (b) matrix elements from the LEVEL output (available as Supplement 1 of the supplementary material) have been transformed to the case (a) form required by PGOPHER. New relative intensities for the (1,0) band have been measured, and the calculated and observed Herman-Wallis effects are compared, showing good agreement. The line list (see Supplement 5 of the supplementary material) will be useful for the study of NH in astronomy, cold and ultracold molecular systems, and in the nitrogen chemistry of combustion.

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