Application of density functional theory to the calculation of molecular core-electron binding energies
The procedure for calculating core-electron binding energies (CEBEs), based on the unrestricted generalized transition state (uGTS) model combined with density functional theory (DFT) employing Becke's 1988 exchange (B88) and Perdew's 1986 correlation (P86) functionals, which has proven...
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| Format: | Others |
| Language: | English |
| Published: |
2009
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| Online Access: | http://hdl.handle.net/2429/9289 |