Analysis of Electron Correlation Effects and Contributions of NMR J-Couplings from Occupied Localized Molecular Orbitals

2012 ◽  
Vol 116 (4) ◽  
pp. 1272-1282 ◽  
Author(s):  
Natalia Zarycz ◽  
Gustavo A. Aucar
Keyword(s):  
Electron Correlation ◽  
Molecular Orbitals ◽  
Correlation Effects ◽  
Localized Molecular Orbitals ◽  
Electron Correlation Effects

scholarly journals Electron correlation effects in the exchange coupling at the Fe/CoO/Ag(001) ferro-/antiferro-magnetic interface.

2021 ◽  
pp. 167872
Author(s):  
M. Sbroscia ◽  
A. Verna ◽  
G. Stefani ◽  
S.R. Vaidya ◽  
R. Moroni ◽  
...  
Keyword(s):  
Electron Correlation ◽  
Exchange Coupling ◽  
Correlation Effects ◽  
Electron Correlation Effects

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)...

BS DFT and BS HDFT studies of CrCr sextuple bond from the viewpoint of electron correlation effects

2009 ◽  
Vol 109 (14) ◽  
pp. 3315-3324 ◽  
Author(s):  
Yasutaka Kitagawa ◽  
Yasuyuki Nakanishi ◽  
Toru Saito ◽  
Takashi Kawakami ◽  
Mitsutaka Okumura ◽  
...  
Keyword(s):  
Electron Correlation ◽  
Correlation Effects ◽  
Electron Correlation Effects

Nonnuclear Maxima in the Charge Density

1993 ◽  
Vol 48 (1-2) ◽  
pp. 127-133 ◽  
Author(s):  
Kenneth E. Edgecombe ◽  
Vedene H. Smith, Jr. ◽  
Florian Müller-Plathe
Keyword(s):  
Charge Density ◽  
Electron Density ◽  
Electron Correlation ◽  
Basis Set ◽  
Valence Shell ◽  
Correlation Effects ◽  
Electron Correlation Effects

Abstract Basis-set and electron-correlation effects on the appearance and disappearance of nonnuclear maxima in the electron density are examined in Li2 , Na2 , Na4 and Na5 . It is shown that nonnuclear attractors can be removed in all cases except Li2 . The appearance of a pseudoatom in a lithium molecule correlates remarkably well with the size of the region, in an atomic calculation, of V2r(r) for the valence shell of the atom. This and the fact that the pseudoatom is also present in the promolecule indicate that the pseudoatoms are remnants of, or in fact are portions of, atoms that are not perturbed enough in the molecule to remove an essentially atomic characteristic.

Influence of Electron Correlation Effects on the Solvation of Cu2+

2004 ◽  
Vol 126 (40) ◽  
pp. 12786-12787 ◽  
Author(s):  
Christian F. Schwenk ◽  
Bernd M. Rode
Keyword(s):  
Electron Correlation ◽  
Correlation Effects ◽  
Electron Correlation Effects
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