Universität zu Köln

Schmiedt, Hanno, Jensen, Per ORCID: 0000-0001-5133-7621 and Schlemmer, Stephan ORCID: 0000-0002-1421-7281 (2016). Collective Molecular Superrotation: A Model for Extremely Flexible Molecules Applied to Protonated Methane. Phys. Rev. Lett., 117 (22). COLLEGE PK: AMER PHYSICAL SOC. ISSN 1079-7114

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Abstract

The concept of molecular structure is traditionally considered to be virtually fundamental. However, it breaks down in extremely flexible molecules, whose dynamics are governed by large-amplitude motions. For the dynamics of molecules with free internal rotations, we therefore propose a five-dimensional rigid rotor model, with states characterized by two generalized angular momentum quantum numbers and a rotational constant B. The quantum numbers characterize a 5D angular-momentum vector, super-j, which describes collective rotations that involve both the internal and the overall rotation. This model predicts the lowest energy states of the prototypical, extremely flexible molecule, CH5+. Both energies and symmetries compare very favorably to recent experimental results. The respective assignment to the new quantum numbers indicates the validity of our concept of collective rotations in extremely flexible molecules.

Item Type:	Journal Article
Creators:	Creators Email ORCID ORCID Put Code Schmiedt, Hanno UNSPECIFIED UNSPECIFIED UNSPECIFIED Jensen, Per UNSPECIFIED orcid.org/0000-0001-5133-7621 UNSPECIFIED Schlemmer, Stephan UNSPECIFIED orcid.org/0000-0002-1421-7281 UNSPECIFIED
URN:	urn:nbn:de:hbz:38-255471
DOI:	10.1103/PhysRevLett.117.223002
Journal or Publication Title:	Phys. Rev. Lett.
Volume:	117
Number:	22
Date:	2016
Publisher:	AMER PHYSICAL SOC
Place of Publication:	COLLEGE PK
ISSN:	1079-7114
Language:	English
Faculty:	Faculty of Mathematics and Natural Sciences
Divisions:	Faculty of Mathematics and Natural Sciences > Department of Physics > Institute of Physics I
Subjects:	no entry
Uncontrolled Keywords:	Keywords Language 5-DIMENSIONAL ROTATION GROUP; INFRARED-SPECTRUM; IRREDUCIBLE REPRESENTATIONS; CH5+; SYMMETRY; STATES Multiple languages Physics, Multidisciplinary Multiple languages
Refereed:	Yes
URI:	http://kups.ub.uni-koeln.de/id/eprint/25547