Surin, L. A., Potapov, A., Dolgov, A. A., Tarabukin, I. V., Panfilov, V. A., Schlemmer, S., Kalugina, Y. N., Faure, A. and van der Avoird, A. (2015). Rotational study of the NH3-CO complex: Millimeter-wave measurements and ab initio calculations. J. Chem. Phys., 142 (11). MELVILLE: AMER INST PHYSICS. ISSN 1089-7690

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Abstract

The rotational spectrum of the van der Waals complex NH3-CO has been measured with the intracavity OROTRON jet spectrometer in the frequency range of 112-139 GHz. Newly observed and assigned transitions belong to the K = 0-0, K = 1-1, K = 1-0, and K = 2-1 subbands correlating with the rotationless (j(k))(NH3) = 0(0) ground state of free ortho-NH3 and the K = 0-1 and K = 2-1 subbands correlating with the (j(k))(NH3) = 1(1) ground state of free para-NH3. The (approximate) quantum number K is the projection of the total angular momentum J on the intermolecular axis. Some of these transitions are continuations to higher J values of transition series observed previously [C. Xia et al., Mol. Phys. 99, 643 (2001)], the other transitions constitute newly detected subbands. The new data were analyzed together with the known millimeter-wave and microwave transitions in order to determine the molecular parameters of the ortho-NH3-CO and para-NH3-CO complexes. Accompanying ab initio calculations of the intermolecular potential energy surface (PES) of NH3-CO has been carried out at the explicitly correlated coupled cluster level of theory with single, double, and perturbative triple excitations and an augmented correlation-consistent triple zeta basis set. The global minimum of the five-dimensional PES corresponds to an approximately T-shaped structure with the N atom closest to the CO subunit and binding energy De = 359.21 cm(-1). The bound rovibrational levels of the NH3-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 D-0 are 210.43 and 218.66 cm(-1) for ortho-NH3-CO and para-NH3-CO, respectively. (C) 2015 AIP Publishing LLC.

Item Type: Journal Article
Creators:
CreatorsEmailORCIDORCID Put Code
Surin, L. A.UNSPECIFIEDUNSPECIFIEDUNSPECIFIED
Potapov, A.UNSPECIFIEDUNSPECIFIEDUNSPECIFIED
Dolgov, A. A.UNSPECIFIEDUNSPECIFIEDUNSPECIFIED
Tarabukin, I. V.UNSPECIFIEDUNSPECIFIEDUNSPECIFIED
Panfilov, V. A.UNSPECIFIEDUNSPECIFIEDUNSPECIFIED
Schlemmer, S.UNSPECIFIEDUNSPECIFIEDUNSPECIFIED
Kalugina, Y. N.UNSPECIFIEDUNSPECIFIEDUNSPECIFIED
Faure, A.UNSPECIFIEDUNSPECIFIEDUNSPECIFIED
van der Avoird, A.UNSPECIFIEDUNSPECIFIEDUNSPECIFIED
URN: urn:nbn:de:hbz:38-409645
DOI: 10.1063/1.4915119
Journal or Publication Title: J. Chem. Phys.
Volume: 142
Number: 11
Date: 2015
Publisher: AMER INST PHYSICS
Place of Publication: MELVILLE
ISSN: 1089-7690
Language: English
Faculty: Unspecified
Divisions: Unspecified
Subjects: no entry
Uncontrolled Keywords:
KeywordsLanguage
WEAKLY-BOUND COMPLEX; CH4-CO COMPLEX; BASIS-SETS; SPECTRA; RESOLUTION; MICROWAVE; SPECTROSCOPY; SCATTERING; ACCURACY; ENERGIESMultiple languages
Chemistry, Physical; Physics, Atomic, Molecular & ChemicalMultiple languages
URI: http://kups.ub.uni-koeln.de/id/eprint/40964

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