Relativistic Multi-Reference Ab Initio Studies of Excited States of Heavy-Element Complexes

来源 :2012年理论与高性能计算化学国际会议(ICT-HPCC12) | 被引量 : 0次 | 上传用户:lfq198410
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Electronic structures of heavy-element complexes are complicated due to significant relativistic effects and strong electron correlation.Theoretical investigations are required to provide a fundamental understanding of the ground-state and excited-state properties.While computational modeling of excited states of heavy-element complexes is challenging,progress has been made in the recent years in interpreting their electronic adsorption and emission spectra.
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