Accurate ground-state potential energy surfaces of the C2H2-Kr and C2H2-Xe van der Waals complexes
(2012) Molecular Physics : an international journal at the interface between chemistry and physics — Vol. 110, n° 21-22, p. 2751-2760 (2012)
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- Accurate ab initio intermolecular potential energy surfaces (IPES) have been obtained for the first time for the ground electronic state of the C 2H2-Kr and C2H2-Xe van der Waals complexes. Extensive tests, including complete basis set and all-electron scalar relativistic results, support their calculation at the CCSD(T) level of theory, using small-core relativistic pseudopotentials for the rare-gas atoms and aug-cc-pVQZ basis sets extended with a set of 3s3p2d1f1g mid-bond functions. All results are corrected for the basis set superposition error. The importance of the scalar relativistic and rare-gas outer-core (n.1)d correlation effects is investigated. The calculated IPES, adjusted to analytical functions, are characterized by global minima corresponding to skew T-shaped geometries, in which the Jacobi vector positioning the rare-gas atom with respect to the center of mass of the C2H2 moiety corresponds to distances of 4.064 and 4.229Å, and angles of 65.22° and 68.67° for C 2H2-Kr and C2H2-Xe, respectively. The interaction energy of both complexes is estimated to be -151.88 (1.817 kJ mol-1) and -182.76 cm-1 (2.186 kJ mol-1), respectively. The evolution of the topology of the IPES as a function of the rare-gas atom, from He to Xe, is also discussed. © 2012 Taylor and Francis.
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Lauzin, C., Cauët, E., Demaison, J., Herman, M., Stoll, H., & Liévin, J. (2012). Accurate ground-state potential energy surfaces of the C2H2-Kr and C2H2-Xe van der Waals complexes. Molecular Physics : an international journal at the interface between chemistry and physics, 110(21-22), 2751-2760. https://doi.org/10.1080/00268976.2012.713524 (Original work published 2012)