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.
Original language | English |
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Pages (from-to) | 10222-10226 |
Number of pages | 5 |
Journal | Physical Chemistry Chemical Physics |
Volume | 19 |
Early online date | 4 Apr 2017 |
DOIs | |
Publication status | Published - 28 Apr 2017 |