Universität zu Köln

Potapov, A. V., Panfilov, V. A., Surin, L. A. and Dumesh, B. S. (2010). The Problem of the Structure (State of Helium) in Small He-N-CO Clusters. J. Exp. Theor. Phys., 111 (5). S. 770 - 776. NEW YORK: MAIK NAUKA/INTERPERIODICA/SPRINGER. ISSN 1063-7761

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Abstract

A second-order perturbation theory, developed for calculating the energy levels of the He-CO binary complex, is applied to small He-N-CO clusters with N = 2-4, the helium atoms being considered as a single bound object. The interaction potential between the CO molecule and He-N is represented as a linear expansion in Legendre polynomials, in which the free rotation limit is chosen as the zero approximation and the angular dependence of the interaction is considered as a small perturbation. By fitting calculated rotational transitions to experimental values it was possible to determine the optimal parameters of the potential and to achieve good agreement (to within less than 1%) between calculated and experimental energy levels. As a result, the shape of the angular anisotropy of the interaction potential is obtained for various clusters. It turns out that the minimum of the potential energy is smoothly shifted from an angle between the axes of the CO molecule and the cluster of theta = 100 in He-CO to theta = 180 (the oxygen end) in He-3-CO and He-4-CO clusters. Under the assumption that the distribution of helium atoms with respect to the cluster axis is cylindrically symmetric, the structure of the cluster can be represented as a pyramid with the CO molecule at the vertex.

Item Type:	Journal Article
Creators:	Creators Email ORCID ORCID Put Code Potapov, A. V. UNSPECIFIED UNSPECIFIED UNSPECIFIED Panfilov, V. A. UNSPECIFIED UNSPECIFIED UNSPECIFIED Surin, L. A. UNSPECIFIED UNSPECIFIED UNSPECIFIED Dumesh, B. S. UNSPECIFIED UNSPECIFIED UNSPECIFIED
URN:	urn:nbn:de:hbz:38-492765
DOI:	10.1134/S1063776110110087
Journal or Publication Title:	J. Exp. Theor. Phys.
Volume:	111
Number:	5
Page Range:	S. 770 - 776
Date:	2010
Publisher:	MAIK NAUKA/INTERPERIODICA/SPRINGER
Place of Publication:	NEW YORK
ISSN:	1063-7761
Language:	English
Faculty:	Unspecified
Divisions:	Unspecified
Subjects:	no entry
Uncontrolled Keywords:	Keywords Language QUANTUM MONTE-CARLO; MOLECULAR-COMPLEXES; ROTATIONAL-DYNAMICS; INFRARED-SPECTRA; SPECTROSCOPY Multiple languages Physics, Multidisciplinary Multiple languages
URI:	http://kups.ub.uni-koeln.de/id/eprint/49276