| Autor: |
Surin, L. A., Potapov, A., Dolgov, A. A., Tarabukin, I. V., Panfilov, V. A., Schlemmer, S., Kalugina, Y. N., Faure, A., van der Avoird, A. |
| Předmět: |
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| Zdroj: |
Journal of Chemical Physics; 2015, Vol. 142 Issue 11, p1-10, 10p, 2 Diagrams, 6 Charts, 4 Graphs |
| Abstrakt: |
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 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. [ABSTRACT FROM AUTHOR] |
| Databáze: |
Complementary Index |
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