Ab initio excited states calculations of Kr
3
+
, probing semi-empirical modelling |
| |
Authors: | Petr Milko René Kalus Ivana Paidarová Jan Hru?ák Florent Xavier Gadéa |
| |
Institution: | 1. J. Heyrovsky Institute of Physical Chemistry, ASCR, v.v.i., Dolej?kova 3, 182 23, Praha 8, Czech Republic 2. Institute of Organic Chemistry and Biochemistry, Academy of Sciences of the Czech Republic, v.v.i., Flemingovo nám. 2, 166 10, Prague, Czech Republic 3. Department of Physics, University of Ostrava, 30. dubna 22, 701 03, Ostrava, Czech Republic 4. Université Toulouse 3, IRSAMC, LCPQ, 31062, Toulouse, France
|
| |
Abstract: | 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. |
| |
Keywords: | |
本文献已被 SpringerLink 等数据库收录! |
|