Calibration and applications of the ΔMP2 method for calculating core electron binding energies
✍ Scribed by Shim, Jocelyne; Klobukowski, Mariusz; Barysz, Maria; Leszczynski, Jerzy
- Book ID
- 111986661
- Publisher
- Royal Society of Chemistry
- Year
- 2011
- Tongue
- English
- Weight
- 985 KB
- Volume
- 13
- Category
- Article
- ISSN
- 1463-9076
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## Abstract A computational technique for solving the MP2 equations for periodic systems using a local‐correlation approach and implemented in the CRYSCOR code is presented. The Hartree‐Fock solution provided by the CRYSTAL program is used as a reference. The motivations for the implementation of t
The Ols core spectrum of ozone has been obtained with AI Kc~ X-rays. The central oxygen I s binding energy is 546.2 eV while the terminal oxygen 1 s binding energy is 541.5 eV; this places the central oxygen 1 s at 1.0 eV higher binding energy than that of OF2-X~SW calculations predict the correct b