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Theoretical investi...
Theoretical investigation of the reaction between aluminum and propene. Comparison between calculated and experimental ESR results
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- Fangstrom, T (författare)
- Uppsala universitet,Institutionen för kvantkemi
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Eriksson, LA (författare)
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Lunell, S (författare)
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(creator_code:org_t)
- 1997
- 1997
- Engelska.
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Ingår i: JOURNAL OF PHYSICAL CHEMISTRY A. - 1089-5639. ; 101:26, s. 4814-4820
- Relaterad länk:
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https://urn.kb.se/re...
Abstract
Ämnesord
Stäng
- Stationary points on the potential energy surface describing the reaction between aluminum and propene have been optimized at the MP2 and DFT (B3LYP, BLYP, BP86, and PWP86) levels using the 6-31G(d,p) basis set, including ZPE and BSSE corrections. All met
Nyckelord
- ELECTRON-SPIN-RESONANCE; MOLECULAR-ORBITAL METHODS; DENSITY FUNCTIONAL THEORY; GAUSSIAN-BASIS SETS; PARAMAGNETIC RESONANCE; SEMIEMPIRICAL METHODS; CORRELATION-ENERGY; EXCHANGE-ENERGY; ATOM-ETHYLENE; APPROXIMATION
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