Internal rotation arena: Program performances on the low barrier problem of 4-methylacetophenone

In the rotational spectroscopy community, several popular codes are available to treat multiple internal rotors in a molecule. In terms of the pros and cons of each code, it is often a difficult task to decide which program to apply to a specific internal rotation problem. We faced this issue when d...

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Bibliographic Details
Published in:The Journal of chemical physics 2021-12, Vol.155 (22), p.224302-224302
Main Authors: Herbers, Sven, Zingsheim, Oliver, Nguyen, Ha Vinh Lam, Bonah, Luis, Heyne, Bettina, Wehres, Nadine, Schlemmer, Stephan
Format: Article
Language:English
Subjects:
Chemical Sciences
or physical chemistry
Rings (mathematics)
Rotation
Rotational spectra
Theoretical and
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Summary:In the rotational spectroscopy community, several popular codes are available to treat multiple internal rotors in a molecule. In terms of the pros and cons of each code, it is often a difficult task to decide which program to apply to a specific internal rotation problem. We faced this issue when dealing with the spectroscopic fingerprint of 4-methylacetophenone (4MAP), recently investigated in the microwave region, which we here extended into the millimeterwave region. The methyl group attached to the phenyl ring in 4MAP undergoes internal rotation with a very low barrier of only 22 cm−1. The acetyl methyl group features a much higher barrier of about 580 cm−1. The performances of a program using the so-called “local” approach in terms of Herschbach’s perturbative treatment, SPFIT, as well as three programs XIAM, ERHAM, and ntop, representing “global” fits, were tested. The results aim at helping spectroscopists in the decision on how to tackle their own internal rotation problems.
ISSN:0021-9606
1089-7690
DOI:10.1063/5.0070298