Internal rotation arena: Program performances on the low barrier problem of 4-methylacetophenone - Archive ouverte HAL Access content directly
Journal Articles The Journal of Chemical Physics Year : 2021

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

Sven Herbers
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Oliver Zingsheim
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Luis Bonah
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Bettina Heyne
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Nadine Wehres
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Stephan Schlemmer
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Abstract

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.
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Dates and versions

hal-03592005 , version 1 (01-03-2022)

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Sven Herbers, Oliver Zingsheim, Ha Vinh Lam Nguyen, Luis Bonah, Bettina Heyne, et al.. Internal rotation arena: Program performances on the low barrier problem of 4-methylacetophenone. The Journal of Chemical Physics, 2021, 155 (22), pp.224302. ⟨10.1063/5.0070298⟩. ⟨hal-03592005⟩
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