Relativistic and electron correlation effects for molecules of heavy elements: Ab initio fully relativistic coupled-cluster calculations for PbH4

2004 ◽  
Vol 99 (6) ◽  
pp. 940-949 ◽  
Author(s):  
Gulzari L. Malli ◽  
Martin Siegert ◽  
David P. Turner
Keyword(s):  
Ab Initio ◽  
Electron Correlation ◽  
Heavy Elements ◽  
Coupled Cluster ◽  
Correlation Effects ◽  
Cluster Calculations ◽  
Electron Correlation Effects ◽  
Coupled Cluster Calculations

Towards accurate prediction for laser-coolable molecules: relativistic coupled-cluster calculations for yttrium monoxide and prospects for improving its laser cooling efficiencies

2020 ◽  
Vol 22 (45) ◽  
pp. 26167-26177
Author(s):  
Chaoqun Zhang ◽  
Hannah Korslund ◽  
Yewei Wu ◽  
Shiqian Ding ◽  
Lan Cheng
Keyword(s):  
Laser Cooling ◽  
Electron Correlation ◽  
Accurate Prediction ◽  
Coupled Cluster ◽  
Correlation Effects ◽  
Cluster Calculations ◽  
Accurate Treatment ◽  
Electron Correlation Effects ◽  
Coupled Cluster Calculations

Benchmark relativistic coupled-cluster calculations for yttrium monoxide (YO) with accurate treatment of relativistic and electron correlation effects are reported.

Quantifying electron-correlation effects in small coinage-metal clusters by ab initio calculations

2021 ◽  
Author(s):  
Victor Giovanni de Pina ◽  
Bráulio Gabriel Alencar Brito ◽  
Guo -Q Hai ◽  
Ladir Cândido
Keyword(s):  
Monte Carlo ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Electron Correlation ◽  
Metal Clusters ◽  
Correlation Effects ◽  
Diffusion Monte Carlo ◽  
Coinage Metal ◽  
Electron Correlation Effects ◽  
Fixed Node

We investigate many-electron correlation effects in neutral and charged coinage-metal clusters Cun, Agn, and Aun (n = 1 − 4) by ab initio calculations using fixed-node diffusion Monte Carlo (FN-DMC)...

scholarly journals Wavelengths of the 3p-3d Transitions of the Co- and Fe-LIKE Ions: The Effects of Electron Correlation

1988 ◽  
Vol 102 ◽  
pp. 103-105
Author(s):  
M.H. Chen
Keyword(s):  
Electron Correlation ◽  
Theoretical Calculations ◽  
Highly Charged Ions ◽  
Heavy Elements ◽  
Correlation Effects ◽  
Electron Correlation Effects ◽  
Charged Ions ◽  
Theory And Experiment

AbstractThe experimental observations of the 3p63d92D – 3p53d102P transitions of the Co-like ions and 3p63d83F4– 3p53d93F3of the Fe-like ions have recently been extended to highly charged ions of heavy elements up to uranium (Z = 92). A comparison between the observed energies and calculated values from the Dirac-Fock model indicated persistent discrepancies of 3–4 eV for all ions. Systematic multiconfiguration Dirac–Fock calculations for these transitions have been carried out with emphasis on the effects of electron correlation. The previously found discrepancies between theory and experiment have mostly been removed after the inclusion of the electron–electron correlation effects in the theoretical calculations.

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