Universität zu Köln

Schmiedt, Hanno, Jensen, Per ORCID: 0000-0001-5133-7621 and Schlemmer, Stephan ORCID: 0000-0002-1421-7281 (2017). Rotation-vibration motion of extremely flexible molecules - The molecular superrotor. Chem. Phys. Lett., 672. S. 34 - 47. AMSTERDAM: ELSEVIER. ISSN 1873-4448

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Abstract

This paper treats the low energy rotation-vibration problem in CH5+, an extremely flexible molecule lacking a well-defined structure. Using SO(5) symmetry it determines zeroth order energies, and complete nuclear permutation S-5 symmetries, using a five-dimensional model involving rotation and two vibrations (which one might imagine as two different cooperative HCH bends). These two vibrations are presumed to be unhindered by the molecular potential function and their analytical form is not determined. The other ten vibrational degrees of freedom are presumed to be rigid (or averaged over). The general energy expression for this rigid superrotor is obtained as (B/2) [n(1)(n(1) + 3) + n(2)(n(2) + 1)] where B is the rotational constant and the non-negative integers n(1) and n(2) satisfy n(2) <= n(1). The superrotor predictions agree favourably with the available experimental data. Applications of the superrotor model to extremely flexible molecules other than CH5+ are discussed.(C) 2017 Elsevier B.V. All rights reserved.

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:38-236527
DOI:	10.1016/j.cplett.2017.01.045
Journal or Publication Title:	Chem. Phys. Lett.
Volume:	672
Page Range:	S. 34 - 47
Date:	2017
Publisher:	ELSEVIER
Place of Publication:	AMSTERDAM
ISSN:	1873-4448
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 SO(3) BASIS; SYMMETRY; CH5+; REPRESENTATIONS; NUCLEI; SO(5) Multiple languages Chemistry, Physical; Physics, Atomic, Molecular & Chemical Multiple languages
Refereed:	Yes
URI:	http://kups.ub.uni-koeln.de/id/eprint/23652