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Energetics of Diatomic Transition Metal Sulfides ScS to FeS with Diffusion Quantum Monte Carlo
Author(s) -
Petz René,
Lüchow Arne
Publication year - 2011
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.201000942
Subject(s) - diatomic molecule , quantum monte carlo , dissociation (chemistry) , chemistry , energetics , transition metal , monte carlo method , bond dissociation energy , ionization , diffusion , diffusion monte carlo , ionization energy , atomic physics , computational chemistry , thermodynamics , ion , molecule , physics , catalysis , monte carlo molecular modeling , biochemistry , statistics , mathematics , organic chemistry , markov chain monte carlo
The diatomic transition metal sulfides ScS to FeS are investigated by means of diffusion quantum Monte Carlo (DMC). New soft pseudopotentials are compared to the standard Stuttgart pseudopotentials in terms of efficiency. The DMC results obtained for the dissociation energies with both kinds of pseudopotentials are compared with previous results from other groups. DMC shows a higher overall accuracy than both B3LYP and CCSD(T). Furthermore, ionization energies are calculated with bond lengths optimized at the BP86 and DMC level of theory and compared to previous B3LYP results.