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Accurate Studies on...
Accurate Studies on the Structures and Reactivities of Transition Metal Complexes and Clusters
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Blomberg, Margareta (författare)
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Brandemark, Ulf (författare)
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- Panas, Itai, 1959 (författare)
- Chalmers tekniska högskola,Chalmers University of Technology
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visa fler...
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Siegbahn, Per (författare)
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Wahlgren, Ulf (författare)
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visa färre...
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(creator_code:org_t)
- ISBN 9789027722379
- 1986
- 1986
- Engelska.
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Ingår i: NATO Science Series C. - 9789027722379 ; 176, s. 1-14
- Relaterad länk:
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https://research.cha...
Innehållsförteckning
Abstract
Ämnesord
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- Three different applications of CASSCF and Ci methods on transition metal systems are described. The first application is concerned with the accuracy of calculated binding energies. For NiH+ ad NiO+ comparison is made to molecular beam experiments. For NiCO+ and NiCO comparisons are made to measurements of appearance potential in fragmentation experiments. In the second application, comparisons are made to matrix isolation experiments for Ni(H2O), Cu(H2O), and Ni(C2H4)n with n=1,2. The final application is concerned with the modeling of chemical reactions of transition metal surfaces. A strategy for choosing a proper effective core potential for the metal atoms is outlined. Preliminary results for O2 dissociation on nickel clusters are presented.
Ämnesord
- NATURVETENSKAP -- Kemi -- Teoretisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Theoretical Chemistry (hsv//eng)
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