Universität zu Köln

Herbers, Sven, Zingsheim, Oliver, Nguyen, Ha Vinh Lam, Bonah, Luis ORCID: 0000-0001-5686-7883, Heyne, Bettina, Wehres, Nadine and Schlemmer, Stephan ORCID: 0000-0002-1421-7281 (2021). Internal rotation arena: Program performances on the low barrier problem of 4-methylacetophenone. J. Chem. Phys., 155 (22). MELVILLE: AIP Publishing. ISSN 1089-7690

Full text not available from this repository.

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.

Item Type:	Journal Article
Creators:	Creators Email ORCID ORCID Put Code Herbers, Sven UNSPECIFIED UNSPECIFIED UNSPECIFIED Zingsheim, Oliver UNSPECIFIED UNSPECIFIED UNSPECIFIED Nguyen, Ha Vinh Lam UNSPECIFIED UNSPECIFIED UNSPECIFIED Bonah, Luis UNSPECIFIED orcid.org/0000-0001-5686-7883 UNSPECIFIED Heyne, Bettina UNSPECIFIED UNSPECIFIED UNSPECIFIED Wehres, Nadine UNSPECIFIED UNSPECIFIED UNSPECIFIED Schlemmer, Stephan UNSPECIFIED orcid.org/0000-0002-1421-7281 UNSPECIFIED
URN:	urn:nbn:de:hbz:38-592344
DOI:	10.1063/5.0070298
Journal or Publication Title:	J. Chem. Phys.
Volume:	155
Number:	22
Date:	2021
Publisher:	AIP Publishing
Place of Publication:	MELVILLE
ISSN:	1089-7690
Language:	English
Faculty:	Unspecified
Divisions:	Unspecified
Subjects:	no entry
Uncontrolled Keywords:	Keywords Language POINT-GROUP SYMMETRY; EQUILIBRIUM APPLICATION; MICROWAVE SPECTROSCOPY; WAVE MEASUREMENTS; GENERAL PROGRAM; SELECTION-RULES; FITTING PROGRAM; METHYL TOPS; MOLECULES; SPECTRUM Multiple languages Chemistry, Physical; Physics, Atomic, Molecular & Chemical Multiple languages
URI:	http://kups.ub.uni-koeln.de/id/eprint/59234