科研之友
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摘要
A one-body decomposition approach for investigating the electronic absorption spectra of molecular systems was proposed and applied to water clusters (H(2)O)(N) including up to N = 80 water molecules. Two specific aspects of the present implementation are the inclusion of the coupling between excited states and a simplified representation for the N-body Coulombic effects. For smaller clusters, the results based on the one-body decomposition scheme are in good agreement with full EOM-CCSD calculations. Two different regimes can be identified in the electronic absorption profile of larger water clusters. The first low-energy regime is dominated by local excitonic states on the cluster surface, whereas the higher-energy excitations associated with the second one are of delocalized nature.
- 出版日期2009-7
