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INDO/S parameters for gold
Author(s) -
Shapley Warwick A.,
Reimers Jeffrey R.,
Hush Noel S.
Publication year - 2001
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.10058
Subject(s) - basis set , basis (linear algebra) , atomic orbital , dipole , chemistry , atomic physics , ionization energy , ionization , excitation , molecular orbital , electron affinity (data page) , moment (physics) , density functional theory , electron , physics , computational chemistry , quantum mechanics , molecule , ion , geometry , mathematics , organic chemistry
Two INDO/S parameter sets, designed for use in conjunction with 6s and 6s+6p+5d basis sets, have been determined for gold. These basis sets are comprised of Slater‐type orbitals with exponents chosen to best reproduce the radial expectation values r , r 2 , and r 3 of the gold Hartree–Fock atomic orbitals. The adjustable parameters in the model were optimized to maximize agreement with experimental atomic ionization potentials and electron affinities, molecular ionization potentials and dipole moments obtained using density‐functional theory, and molecular excitation energies obtained using multireference configuration interaction methods. For the 6s basis, the optimal value of the (only) freely adjustable parameter β s is −2.5 eV while for the larger basis we determine β s =−4.0 eV and β d =−50.0 eV. We find the small basis set to be most appropriate for calculations on very large clusters and for dipole moment analysis, while the large basis is most appropriate for small complexes and spectral simulation. © 2001 John Wiley & Sons, Inc. Int J Quantum Chem, 2001