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Calculation of electron density and surface energy by variation method

โœ Scribed by A. Iskander; L. Orosz


Book ID
112981442
Publisher
Springer-Verlag
Year
1989
Tongue
English
Weight
112 KB
Volume
65
Category
Article
ISSN
1219-7580

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Accurate calculation of core-electron bi
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Using a basis set of atomic natural orbitals of valence triple-zeta plus double polarization quality, the core-electron binding energies (CEBEs) ofHF, H20, N2 and CO were computed by the deMon density-functional program with a combined functional of Becke's exchange (B88 ) with Perdew's correlation