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Automatic assignment and fitting of spectra with PGOPHER

Research output: Contribution to journalArticle

Original languageEnglish
Pages (from-to)10222-10226
Number of pages5
JournalPhysical Chemistry Chemical Physics
Volume19
Early online date4 Apr 2017
DOIs
StatePublished - 28 Apr 2017

Abstract

An initial implementation of a tool for automatic assignment of spectra within the PGOPHER program is presented, together with its application to rotational analysis of the [small nu]11 band of cis-1,2-dichloroethene. It is based on the AUTOFIT algorithm presented by N. A. Seifert et al (J. Mol. Spectrosc., 2015, 312, 13) but implemented in a more efficient and general way, allowing it to be applied to a much wider variety of spectra.

Additional information

Accepted 30 March 2017

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    Rights statement: This is the author accepted manuscript (AAM). The final published version (version of record) is available online via Royal Society of Chemistry at http://pubs.rsc.org/en/content/articlelanding/2017/cp/c7cp00266a#!divAbstract . Please refer to any applicable terms of use of the publisher.

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