A computed line list for the H2D+ molecular ion

Details A computed line list for the H2D+ molecular ion A computed line list for the H2D+ molecular ion

2010-02-10

arxiv.org/abs/1002.2073v1

Physics

Computational Physics

7 pages, 3 figures, 5 tables

Scientific paper

10.1111/j.1365-2966.2010.16665.x

A comprehensive, calculated line list of frequencies and transition probabilities for the singly deuterated isotopologue of H3+, H2D+, is presented. The line list, called ST1, contains over 22 million rotational-vibrational transitions occurring between more than 33 thousand energy levels; it covers frequencies up to 18500 cm-1. All energy levels with rotational quantum number, J, up to 20 are considered, making the line list useful for temperatures up to at least 3000 K. About 15% of these levels are fully assigned with approximate rotational and vibrational quantum numbers. The list is calculated using a previously proposed, high accuracy, ab initio model and consistency checks are carried out to test and validate the results. These checks confirm the accuracy of the list. A temperature-dependent partition function, valid over a more extended temperature range than those previously published, and cooling function are presented. Temperature-dependent synthetic spectra in the frequency range 0 - 10000 cm-1 are also given.

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