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Article Dans Une Revue Theoretical Chemistry Accounts: Theory, Computation, and Modeling Année : 2009

Ab initio excited states calculations of Kr 3 + , probing semi-empirical modelling

Petr Milko
  • Fonction : Auteur
René Kalus
  • Fonction : Auteur
Ivana Paidarová
  • Fonction : Auteur
Jan Hrušák
  • Fonction : Auteur

Résumé

The accuracy of the diatomics-in-molecules (DIM) model for the krypton ionic trimer is examined in a series of ab initio calculations. In the C2v symmetry, the ground states of irreducible representations B2 and A1 were calculated using partially spin restricted open-shell coupled cluster method with perturbative triple connections (RHF-RCCSD-T), the relativistic effective core potential (RECP) and an extended basis set of atomic orbitals. Internally contracted multireference configuration interaction method (icMRCI) with the extended and restricted basis set was used to generate the potential energy surfaces (PESs) of the nine electronic states of Kr 3 + corresponding to Kr(1S) + Kr(1S) + Kr+(2P) dissociation limit in a wide interval of nuclear geometries. The overall agreement of the accurate ab initio PESs and the diatomics-in-molecules PESs confirms the quality of the DIM Hamiltonian for the Kr 3 + clusters and justifies its use in dynamical and spectroscopic studies of the Kr n + clusters. Inclusion of the spin-orbit coupling into the ab initio PESs through a semi-empirical scheme is proposed.

Dates et versions

hal-00840988 , version 1 (03-07-2013)

Identifiants

Citer

Petr Milko, René Kalus, Ivana Paidarová, Jan Hrušák, Florent X. Gadéa. Ab initio excited states calculations of Kr 3 + , probing semi-empirical modelling. Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 2009, 124 (3-4), pp.169-178. ⟨10.1007/s00214-009-0595-z⟩. ⟨hal-00840988⟩
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