Reactivity indices and response functions in density functional theory
β Scribed by P Fuentealba
- Book ID
- 114142957
- Publisher
- Elsevier Science
- Year
- 1998
- Tongue
- English
- Weight
- 77 KB
- Volume
- 433
- Category
- Article
- ISSN
- 0166-1280
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The theoretical description of charge distribution, and related properties, such as chemical reactivity descriptors of chemical compounds, has Ε½ . greatly benefited from the development of density functional theory DFT methods. Indeed, most concepts stemmed from DFT but, up to now, they have been us
Three isoelectronic reactions, proton transfer (PT), hydrogen abstraction (HA), and electron transfer (ET), of NH; with NH,, H,O, and HF have been studied using ab initio molecular orbital calculations. For the reaction of N H l + H,O, the energy of the transition state (TS) is higher than that of t