Theoretical determination of the differential polarizability and anisotropy of alkaline earth oxide nanoclusters (BeO)n[n= 2-9]: The basis set and electron correlation effects

2013 ◽  
Vol 114 (4) ◽  
pp. 255-260 ◽  
Author(s):  
Mojtaba Alipour
Keyword(s):  
Electron Correlation ◽  
Alkaline Earth ◽  
Basis Set ◽  
Correlation Effects ◽  
Theoretical Determination ◽  
Alkaline Earth Oxide ◽  
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.

One-proton and multiproton hydrogen bonds between ammonium ions and hydrogen fluoride

1985 ◽  
Vol 63 (7) ◽  
pp. 1562-1567 ◽  
Author(s):  
Henryk T. Flakus ◽  
Russell J. Boyd
Keyword(s):  
Hydrogen Fluoride ◽  
Electron Correlation ◽  
Basis Set ◽  
Molecular Orbital Calculations ◽  
Correlation Effects ◽  
Ammonium Ions ◽  
Electron Correlation Effects ◽  
The One ◽  
Bonded Complexes ◽  
Hydrogen Bonded

Extensive abinitio molecular orbital calculations are reported for the hydrogen bonded complexes of the formula [Formula: see text] and, [Formula: see text] where m = 0, 1, 2, and 3. The one-proton ("linear") hydrogen bonded complexes of the ammonium ions and hydrogen fluoride are predicted to be more stable by about 1 or 2 kcal/mol than the two- and three-proton ("bent") complexes. Several systematic trends and a number of differences between the neutral and protonated series of complexes are observed. The basis set dependence of the results, basis set superposition errors and electron correlation effects are discussed.

Basis Set and Electron Correlation Effects on Lithium Carbenoid Dimerization Energies

2007 ◽  
Vol 80 (8) ◽  
pp. 1587-1596 ◽  
Author(s):  
Lawrence M. Pratt ◽  
Diep Huong Tran Phan ◽  
Phuong Thao Thi Tran ◽  
Ngan Van Nguyen
Keyword(s):  
Electron Correlation ◽  
Basis Set ◽  
Correlation Effects ◽  
Electron Correlation Effects

scholarly journals Pair natural orbital and canonical coupled cluster reaction enthalpies involving light to heavy alkali and alkaline earth metals: the importance of sub-valence correlation

2017 ◽  
Vol 19 (14) ◽  
pp. 9374-9391 ◽  
Author(s):  
Yury Minenkov ◽  
Giovanni Bistoni ◽  
Christoph Riplinger ◽  
Alexander A. Auer ◽  
Frank Neese ◽  
...  
Keyword(s):  
Electron Correlation ◽  
Alkaline Earth ◽  
Valence Electron ◽  
Alkaline Earth Metals ◽  
Coupled Cluster ◽  
Correlation Effects ◽  
Critical Importance ◽  
Natural Orbital ◽  
Cluster Reaction ◽  
Electron Correlation Effects

The sub-valence electron correlation effects are of critical importance for accurate energetics of alkali and alkaline-earth complexes from (DLPNO-)CCSD(T) calculations.

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