MARVEL

measured active rotational-vibrational energy levels

T. Furtenbacher, A. Császár, Jonathan Tennyson

Research output: Contribution to journalArticle

108 Citations (Scopus)

Abstract

An algorithm is proposed, based principally on an earlier proposition of Flaud and co-workers [Mol. Phys. 32 (1976) 499], that inverts the information contained in uniquely assigned experimental rotational-vibrational transitions in order to obtain measured active rotational-vibrational energy levels (MARVEL). The procedure starts with collecting, critically evaluating, selecting, and compiling all available measured transitions, including assignments and uncertainties, into a single database. Then, spectroscopic networks (SN) are determined which contain all interconnecting rotational-vibrational energy levels supported by the grand database of the selected transitions. Adjustment of the uncertainties of the lines is performed next, with the help of a robust weighting strategy, until a self-consistent set of lines and uncertainties is achieved. Inversion of the transitions through a weighted least-squares-type procedure results in MARVEL energy levels and associated uncertainties. Local sensitivity coefficients could be computed for each energy level. The resulting set of MARVEL levels is called active as when new experimental measurements become available the same evaluation, adjustment, and inversion procedure should be repeated in order to obtain more dependable energy levels and uncertainties. MARVEL is tested on the example of the H2 17O isotopologue of water and a list of 2736 dependable energy levels, based on 8369 transitions, has been obtained.

Original languageEnglish
Pages (from-to)115-125
Number of pages11
JournalJournal of Molecular Spectroscopy
Volume245
Issue number2
DOIs
Publication statusPublished - Oct 2007

Fingerprint

Electron energy levels
energy levels
adjusting
inversions
Electron transitions
lists
Uncertainty
Water
evaluation
sensitivity
coefficients
water

Keywords

  • H O
  • MARVEL
  • Robust fitting
  • Rotational-vibrational energy levels
  • Uncertainties

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Spectroscopy
  • Atomic and Molecular Physics, and Optics

Cite this

MARVEL : measured active rotational-vibrational energy levels. / Furtenbacher, T.; Császár, A.; Tennyson, Jonathan.

In: Journal of Molecular Spectroscopy, Vol. 245, No. 2, 10.2007, p. 115-125.

Research output: Contribution to journalArticle

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