【摘 要】
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We have applied the restricted active space second-order perturbation theory (RASPT2) on a series uranium compounds,including uranium dinitride (UN2),uranium he
【出 处】
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2012年理论与高性能计算化学国际会议(ICT-HPCC12)
论文部分内容阅读
We have applied the restricted active space second-order perturbation theory (RASPT2) on a series uranium compounds,including uranium dinitride (UN2),uranium hexafluoride (UF6) and Uranium chloride anion,etc.We have evaluated some different construction of restricted active space,to make our method applicable for treating the electronic structure of central uranium and the ligands simultaneously under limited computational cost.The RASPT2 scheme has achieved comparable accuracy for complete active space (CASPT2) theory.We have modeled several electronic spectra of target compounds such as the absorption spectra,electron-impact spectra and photonelectron spectra (PES),which were consistent with experimental data.
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