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[en] The rotational dynamics of methyl groups in 2,6 dimethylpyrazine and in cobalt and nickel acetates have been studied by neutron scattering and a combination of ab initio and empirical calculations. These results and the precision of the method are compared to those obtained by DFT calculations in each case. It has been shown that DFT gave excellent agreement with observables for organic molecules. We determined the significant parameter in the evaluation of the potential in ionic metal-containing systems
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