Universität zu Köln

Surin, L. A., Tarabukin, I. V., Panfilov, V. A., Schlemmer, S., Kalugina, Y. N., Faure, A., Rist, C. and van der Avoird, A. (2015). Rotational study of the CH4-CO complex: Millimeter-wave measurements and ab initio calculations. J. Chem. Phys., 143 (15). MELVILLE: AMER INST PHYSICS. ISSN 1089-7690

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Abstract

The rotational spectrum of the van der Waals complex CH4-CO has been measured with the intracavity OROTRON jet spectrometer in the frequency range of 110-145 GHz. Newly observed and assigned transitions belong to the K = 2-1 subband correlating with the rotationless j(CH4) = 0 ground state and the K = 2-1 and K = 0-1 subbands correlating with the j(CH4) = 2 excited state of free methane. The (approximate) quantum number K is the projection of the total angular momentum J on the intermolecular axis. The new data were analyzed together with the known millimeter-wave and microwave transitions in order to determine the molecular parameters of the CH4-CO complex. Accompanying ab initio calculations of the intermolecular potential energy surface (PES) of CH4-CO have been carried out at the explicitly correlated coupled cluster level of theory with single, double, and perturbative triple excitations [CCSD(T)-F12a] and an augmented correlation-consistent triple zeta (aVTZ) basis set. The global minimum of the five-dimensional PES corresponds to an approximately T-shaped structure with the CH4 face closest to the CO subunit and binding energy De = 177.82 cm(-1). The bound rovibrational levels of the CH4-CO complex were calculated for total angular momentum J = 0-6 on this intermolecular potential surface and compared with the experimental results. The calculated dissociation energies D0 are 91.32, 94.46, and 104.21 cm(-1) for A (j(CH4) = 0), F (j(CH4) = 1), and E (j(CH4) = 2) nuclear spin modifications of CH4-CO, respectively. (C) 2015 AIP Publishing LLC.

Item Type:	Journal Article
Creators:	Creators Email ORCID ORCID Put Code Surin, L. A. UNSPECIFIED UNSPECIFIED UNSPECIFIED Tarabukin, I. V. UNSPECIFIED UNSPECIFIED UNSPECIFIED Panfilov, V. A. UNSPECIFIED UNSPECIFIED UNSPECIFIED Schlemmer, S. UNSPECIFIED UNSPECIFIED UNSPECIFIED Kalugina, Y. N. UNSPECIFIED UNSPECIFIED UNSPECIFIED Faure, A. UNSPECIFIED UNSPECIFIED UNSPECIFIED Rist, C. UNSPECIFIED UNSPECIFIED UNSPECIFIED van der Avoird, A. UNSPECIFIED UNSPECIFIED UNSPECIFIED
URN:	urn:nbn:de:hbz:38-389481
DOI:	10.1063/1.4933061
Journal or Publication Title:	J. Chem. Phys.
Volume:	143
Number:	15
Date:	2015
Publisher:	AMER INST PHYSICS
Place of Publication:	MELVILLE
ISSN:	1089-7690
Language:	English
Faculty:	Unspecified
Divisions:	Unspecified
Subjects:	no entry
Uncontrolled Keywords:	Keywords Language BASIS-SETS; METHANE; RESOLUTION; ENERGIES; SPECTRA Multiple languages Chemistry, Physical; Physics, Atomic, Molecular & Chemical Multiple languages
URI:	http://kups.ub.uni-koeln.de/id/eprint/38948