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Accurate calculation of core-electron binding energies by the density-functional method

✍ Scribed by Delano P. Chong

Publisher: Elsevier Science
Year: 1995
Tongue: English
Weight: 332 KB
Volume: 232
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(94)01378-9

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✦ Synopsis

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 (P86 ). Of four different versions of the transition-state method tested, the unrestricted generalized transition-state (uGTS) model showed most promise. Two other functionals were tested but found to be inferior to the B88/P86 combination. The molecules HCN, CO2 and H2CO were added in the comparative study of basis set convergence. The best procedure found (the uGTS model using B88/P86 functional with Dunning's cc-pV5Z basis set) was applied to other molecules. The average deviation from experiment for 20 computed CEBEs is 0.23 eV.

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