Ab initio intermolecular potential of Ar-C2H2 refined using high-resolution spectroscopic data
(2013) The journal of physical chemistry A — Vol. 117, n° 50, p. 13767-13774 (2013)
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- Abstract
- The high-resolution infrared spectra of the ν1 + ν3 (2CH) band of the Ar−C2H2 complex has been recorded from 6544 to 6566 cm−1. The previously reported Ka = 1 ← 0, 2 ← 1, and 0 ← 1 subbands were observed and the Ka = 1 ← 2, 2 ← 3, and 3 ← 2 subbands were assigned for the first time. The intermolecular potential energy surface of this complex has been calculated ab initio and optimized by fitting the new high-resolution data. Refined intermolecular potential energy surfaces have been obtained for the ground vibrational state and for the excited v1 = v3 = 1 stretching state. For the former state, the results of the analysis are satisfactory and the microwave transitions of the complex are reproduced with a root-meansquare deviation of 5 MHz. For the latter state, systematic discrepancies arise in the analysis.
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Citations
Lauzin, C., Coudert, L. H., Herman, M., & Liévin, J. (2013). Ab initio intermolecular potential of Ar-C2H2 refined using high-resolution spectroscopic data. The journal of physical chemistry A, 117(50), 13767-13774. https://doi.org/10.1021/jp408013n (Original work published 2013)