TY - JOUR

T1 - Interactions of ThO(X) with He, Ne and Ar from the ab initio coupled cluster and symmetry adapted perturbation theory calculations

AU - Sayfutyarova, Elvira R.

AU - Buchachenko, Alexei A.

AU - Hapka, Michal

AU - Szcześniak, Małgorzata M.

AU - Chałasiński, Grzegorz

N1 - Funding Information:
We thank Dr. Timur V. Tscherbul and Prof. Michael C. Heaven for stimulating interest to this work. ERS thanks the Quantum Chemistry Laboratory of the Faculty of Chemistry, University of Warsaw for hospitality during the summer training and MH thanks the Polish Ministry of Science and Higher Education for the support under Lukasz Rajchel’s grant IP2010 034170. The support from Russian Foundation for Basic Research under the projects 08-03-00414 and 11-03-00081, from Moscow State University and NSF under the grant CHE-0719260 is gratefully acknowledged.

PY - 2012/5/3

Y1 - 2012/5/3

N2 - Two-dimensional interaction potential energy surfaces for the ground-state ThO complexes with RG atoms from He to Ar are calculated ab initio at the coupled cluster CCSD(T) level of theory. The global minimum for all complexes is related to a bent geometry, with the RG atom closer to the oxygen end. Parallel symmetry adapted perturbation theory (SAPT) calculations for the ThO-He complex showed that this configuration is favored by the exchange interaction that slightly prevails over the dispersion and induction contributions which prefer the collinear arrangement. Variational calculations of rovibrational energy levels provided the dissociation energies of 9, 15 and 184 cm -1, for the 3He, Ne and Ar complexes, respectively. The He and Ne complexes in the ground state resemble linear molecules as their zero-point energies exceed the barrier at the linear RG-OTh arrangement. Vibrationally-averaged structure of the Ar-ThO complex better reflects the bent geometry of the equilibrium point.

AB - Two-dimensional interaction potential energy surfaces for the ground-state ThO complexes with RG atoms from He to Ar are calculated ab initio at the coupled cluster CCSD(T) level of theory. The global minimum for all complexes is related to a bent geometry, with the RG atom closer to the oxygen end. Parallel symmetry adapted perturbation theory (SAPT) calculations for the ThO-He complex showed that this configuration is favored by the exchange interaction that slightly prevails over the dispersion and induction contributions which prefer the collinear arrangement. Variational calculations of rovibrational energy levels provided the dissociation energies of 9, 15 and 184 cm -1, for the 3He, Ne and Ar complexes, respectively. The He and Ne complexes in the ground state resemble linear molecules as their zero-point energies exceed the barrier at the linear RG-OTh arrangement. Vibrationally-averaged structure of the Ar-ThO complex better reflects the bent geometry of the equilibrium point.

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U2 - 10.1016/j.chemphys.2011.05.007

DO - 10.1016/j.chemphys.2011.05.007

M3 - Article

AN - SCOPUS:84861347268

SN - 0301-0104

VL - 399

SP - 50

EP - 58

JO - Chemical Physics

JF - Chemical Physics

ER -