6533b7dbfe1ef96bd126f852
RESEARCH PRODUCT
Relativistic coupled cluster calculations of the electronic structure of KrH+, XeH+ and RnH+
Francesco FerranteGiampaolo BaroneDario Ducasubject
Bond lengthDipoleCoupled clusterChemistryElectric fieldRelativistic effects Coupled cluster Protonated noble gasesElectronic structurePhysical and Theoretical ChemistryAtomic physicsGround statePotential energyDissociation (chemistry)description
Potential energy curves of NgH+ cations (Ng = Kr, Xe, Rn) were obtained by using four-component relativistic CCSD(T) coupled cluster calculations. Dissociation energies, equilibrium bond lengths, electronic properties, such as dipole moments and electric field gradients at the nuclei, and the related spectroscopic parameters of the electronic ground state have been determined. The results obtained for KrH+ and XeH+ are in good agreement with available experimental data, while those for RnH+ have been determined for the first time at this level of theory.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2012-03-01 | Theoretical Chemistry Accounts |