Rotational study of the NH3-CO complex: millimeter-wave measurements and ab initio calculations

The Journal of Chemical Physics
Leonid A SurinAd van der Avoird

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 (jk)NH3 = 00 ground state of free ortho-NH3 and the K = 0-1 and K = 2-1 subbands correlating with the (jk)NH3 = 11 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 ...Continue Reading

References

Sep 28, 2004·The Journal of Chemical Physics·Yaqian Liu, Wolfgang Jäger
Sep 24, 2005·The Journal of Chemical Physics·Piotr Jankowski, Krzysztof Szalewicz
Sep 11, 2007·The Journal of Physical Chemistry. a·Leonid A SurinAd van der Avoird
Dec 3, 2008·The Journal of Chemical Physics·Pierre ValironJozef Noga
Feb 12, 2009·The Journal of Chemical Physics·Gerald KniziaHans-Joachim Werner
Feb 2, 2011·The Journal of Chemical Physics·Ad van der Avoird, David J Nesbitt
Mar 1, 2012·The Journal of Chemical Physics·Koos B GubbelsAd van der Avoird
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Jun 24, 2014·The Journal of Chemical Physics·Yulia N KaluginaMajdi Hochlaf
Dec 17, 2014·The Journal of Chemical Physics·J LoreauA van der Avoird

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Citations

Oct 24, 2015·The Journal of Chemical Physics·L A SurinA van der Avoird
Oct 11, 2016·Physical Chemistry Chemical Physics : PCCP·Denis S TikhonovVladimir V Rybkin
Nov 10, 2017·The Journal of Chemical Physics·Leonid Shirkov, Vladimir Sladek
Jun 24, 2020·The Journal of Chemical Physics·Leonid A SurinAd van der Avoird

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