Rotational study of the NH{sub 3}–CO complex: Millimeterwave measurements and ab initio calculations
Abstract
The rotational spectrum of the van der Waals complex NH{sub 3}–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{sub k}){sub NH3} = 0{sub 0} ground state of free orthoNH{sub 3} and the K = 0–1 and K = 2–1 subbands correlating with the (j{sub k}){sub NH3} = 1{sub 1} ground state of free paraNH{sub 3}. 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 millimeterwave and microwave transitions in order to determine the molecular parameters of the orthoNH{sub 3}–CO and paraNH{sub 3}–CO complexes. Accompanying ab initio calculations of the intermolecular potential energy surface (PES) of NH{sub 3}–CO has been carried out at the explicitly correlated coupled cluster level of theory with single, double, and perturbative triplemore »
 Authors:
 I. Physikalisches Institut, University of Cologne, Zülpicher Str. 77, 50937 Cologne (Germany)
 (Russian Federation)
 Institute of Spectroscopy, Russian Academy of Sciences, Fizicheskaya Str. 5, 142190 Troitsk, Moscow (Russian Federation)
 Department of Optics and Spectroscopy, Tomsk State University, 36 Lenin av., 634050 Tomsk (Russian Federation)
 Université de Grenoble Alpes, IPAG, F38000 Grenoble (France)
 (France)
 Theoretical Chemistry, Institute for Molecules and Materials, Radboud University Nijmegen, Heyendaalseweg 135, 6525 AJ Nijmegen (Netherlands)
 Publication Date:
 OSTI Identifier:
 22415536
 Resource Type:
 Journal Article
 Resource Relation:
 Journal Name: Journal of Chemical Physics; Journal Volume: 142; Journal Issue: 11; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
 Country of Publication:
 United States
 Language:
 English
 Subject:
 37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; AMMONIA; AMMONIUM COMPLEXES; ANGULAR MOMENTUM; ATOMS; BINDING ENERGY; CARBON MONOXIDE; COMPARATIVE EVALUATIONS; CORRELATIONS; DISSOCIATION ENERGY; EXCITATION; GHZ RANGE; GROUND STATES; MICROWAVE RADIATION; POTENTIAL ENERGY; POTENTIALS; ROTATIONAL STATES; SURFACES; VAN DER WAALS FORCES
Citation Formats
Surin, L. A., Email: surin@ph1.unikoeln.de, Institute of Spectroscopy, Russian Academy of Sciences, Fizicheskaya Str. 5, 142190 Troitsk, Moscow, Potapov, A., Schlemmer, S., Dolgov, A. A., Tarabukin, I. V., Panfilov, V. A., Kalugina, Y. N., Faure, A., CNRS, IPAG, F38000 Grenoble, and Avoird, A. van der, Email: A.vanderAvoird@theochem.ru.nl. Rotational study of the NH{sub 3}–CO complex: Millimeterwave measurements and ab initio calculations. United States: N. p., 2015.
Web. doi:10.1063/1.4915119.
Surin, L. A., Email: surin@ph1.unikoeln.de, Institute of Spectroscopy, Russian Academy of Sciences, Fizicheskaya Str. 5, 142190 Troitsk, Moscow, Potapov, A., Schlemmer, S., Dolgov, A. A., Tarabukin, I. V., Panfilov, V. A., Kalugina, Y. N., Faure, A., CNRS, IPAG, F38000 Grenoble, & Avoird, A. van der, Email: A.vanderAvoird@theochem.ru.nl. Rotational study of the NH{sub 3}–CO complex: Millimeterwave measurements and ab initio calculations. United States. doi:10.1063/1.4915119.
Surin, L. A., Email: surin@ph1.unikoeln.de, Institute of Spectroscopy, Russian Academy of Sciences, Fizicheskaya Str. 5, 142190 Troitsk, Moscow, Potapov, A., Schlemmer, S., Dolgov, A. A., Tarabukin, I. V., Panfilov, V. A., Kalugina, Y. N., Faure, A., CNRS, IPAG, F38000 Grenoble, and Avoird, A. van der, Email: A.vanderAvoird@theochem.ru.nl. 2015.
"Rotational study of the NH{sub 3}–CO complex: Millimeterwave measurements and ab initio calculations". United States.
doi:10.1063/1.4915119.
@article{osti_22415536,
title = {Rotational study of the NH{sub 3}–CO complex: Millimeterwave measurements and ab initio calculations},
author = {Surin, L. A., Email: surin@ph1.unikoeln.de and Institute of Spectroscopy, Russian Academy of Sciences, Fizicheskaya Str. 5, 142190 Troitsk, Moscow and Potapov, A. and Schlemmer, S. and Dolgov, A. A. and Tarabukin, I. V. and Panfilov, V. A. and Kalugina, Y. N. and Faure, A. and CNRS, IPAG, F38000 Grenoble and Avoird, A. van der, Email: A.vanderAvoird@theochem.ru.nl},
abstractNote = {The rotational spectrum of the van der Waals complex NH{sub 3}–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{sub k}){sub NH3} = 0{sub 0} ground state of free orthoNH{sub 3} and the K = 0–1 and K = 2–1 subbands correlating with the (j{sub k}){sub NH3} = 1{sub 1} ground state of free paraNH{sub 3}. 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 millimeterwave and microwave transitions in order to determine the molecular parameters of the orthoNH{sub 3}–CO and paraNH{sub 3}–CO complexes. Accompanying ab initio calculations of the intermolecular potential energy surface (PES) of NH{sub 3}–CO has been carried out at the explicitly correlated coupled cluster level of theory with single, double, and perturbative triple excitations and an augmented correlationconsistent triple zeta basis set. The global minimum of the fivedimensional PES corresponds to an approximately Tshaped structure with the N atom closest to the CO subunit and binding energy D{sub e} = 359.21 cm{sup −1}. The bound rovibrational levels of the NH{sub 3}–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{sub 0} are 210.43 and 218.66 cm{sup −1} for orthoNH{sub 3}–CO and paraNH{sub 3}–CO, respectively.},
doi = {10.1063/1.4915119},
journal = {Journal of Chemical Physics},
number = 11,
volume = 142,
place = {United States},
year = 2015,
month = 3
}

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