configuration interaction calculations
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scholarly journals The duality of electron localization and covalency in lanthanide and actinide metallocenes

2020 ◽  
Vol 11 (10) ◽  
pp. 2796-2809 ◽  
Author(s):  
Danil E. Smiles ◽  
Enrique R. Batista ◽  
Corwin H. Booth ◽  
David L. Clark ◽  
Jason M. Keith ◽  
...  
Keyword(s):  
Experimental Evidence ◽  
Configuration Interaction ◽  
Electron Localization ◽  
X Ray ◽  
Orbital Mixing ◽  
X Ray Absorption ◽  
Configuration Interaction Calculations

Unequivocal experimental evidence for carbon 2p and cerium 4f orbital mixing in cerocene, Ce(C8H8)2 is provided from carbon K-edge and Ce M5,4-edge X-ray absorption spectroscopies and corroborated with DFT and configuration interaction calculations.

Linear dependence in Hylleraas configuration‐interaction calculations of He atom

2019 ◽  
Vol 120 (7) ◽  
Author(s):  
Yong Zhi Zhang ◽  
Ya Chen Gao ◽  
Li Guang Jiao ◽  
Fang Liu ◽  
Yew Kam Ho
Keyword(s):  
Linear Dependence ◽  
Configuration Interaction ◽  
Configuration Interaction Calculations ◽  
He Atom
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