6533b861fe1ef96bd12c5020
RESEARCH PRODUCT
Computational Structures and SAPT Interaction Energies of HXeSH···H2Y (Y=O or S) Complexes
Jan LundellGrzegorz SkóraJoanna JankowskaJanusz Cukrassubject
noble gasvuorovaikutusAb initiointeraction02 engineering and technology010402 general chemistry01 natural sciencesSpectral lineInorganic ChemistryAb initio quantum chemistry methodslcsh:Inorganic chemistryPhysics::Atomic and Molecular ClustersMoleculePhysics::Chemical PhysicsPerturbation theoryta116Astrophysics::Galaxy Astrophysicshydrogen bondSAPTChemistryHydrogen bondkompleksiyhdisteetnon-covalent021001 nanoscience & nanotechnologylcsh:QD146-197Transition state0104 chemical sciencesChemical physicsAb initio0210 nano-technologyDispersion (chemistry)complexdescription
Ab initio calculations of the structures, vibrational spectra and supermolecular and symmetry-adapted perturbation theory (SAPT) interaction energies of the HXeOH and HXeSH complexes with H2O and H2S molecules are presented. Two minima already reported in the literature were reproduced and ten new ones were found together with some transition states. All complexes show blue shift in Xe&ndash
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2018-09-19 | Inorganics |