State-specific, many-electron theory of core levels in metals: The 1s binding energy of Be metal
β Scribed by C.A. Nicolaides; A.D. Zdetsis; A.N. Andriotis
- Publisher
- Elsevier Science
- Year
- 1984
- Tongue
- English
- Weight
- 296 KB
- Volume
- 50
- Category
- Article
- ISSN
- 0038-1098
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Binding energy shiffts spanning a range of 9 eV for carbon 1s electrons in twenty different environments have been correlated wivith the properly calculated average potential at the carbon nucleus due to the ocher nuclei (with nuclear charges appropriately reduced by their core electro\_m) and the v
Two theoretical models, a reorganization model and an activation model, are presented for accurately determining the energy barrier of the type Ε½ . 2qr3q M H O of the transition-metal complexes in the electron-transfer process. Ab initio 2 6 Ε½ . 2qr3q calculations are carried out at UMP2r6-311G leve