ChemInform Abstract: BASIS SET AND ELECTRON CORRELATION EFFECTS ON THE TOTAL ELECTRON DENSITY IN WATER, HYDROGEN SULFIDE, AND BORANE(1)

1978 ◽  
Vol 9 (19) ◽  
Author(s):  
J. BICERANO ◽  
D. S. MARYNICK ◽  
W. N. LIPSCOMB
Keyword(s):  
Hydrogen Sulfide ◽  
Electron Density ◽  
Electron Correlation ◽  
Basis Set ◽  
Correlation Effects ◽  
Total Electron Density ◽  
Total Electron ◽  
Electron Correlation Effects ◽  
Water Hydrogen

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

ELECTRON-CORRELATION EFFECTS ON GEOMETRICAL AND ELECTRONIC STRUCTURES OF SinNa CLUSTERS

1996 ◽  
Vol 03 (01) ◽  
pp. 365-369 ◽  
Author(s):  
R. KISHI ◽  
A. NAKAJIMA ◽  
S. IWATA ◽  
K. KAYA
Keyword(s):  
Electron Correlation ◽  
Basis Set ◽  
Negative Ion ◽  
Correlation Effects ◽  
Bridge Site ◽  
Site Type ◽  
Binary Clusters ◽  
The Face ◽  
Electron Correlation Effects ◽  
Moller Plesset

The geometries and energies of silicon-sodium binary clusters ( Si n Na , n=2–7) were investigated with the inclusion of electron-correlation effects using the second-order Møller–Plesset perturbation theory (MP2) with the 6-31G basis set. In addition, the fourth-order (MP4) energies were evaluated to determine the ground-state isomers. Si 4 Na cluster was calculated with the polarized 6-31G* basis set. For all of the Si n Na clusters, the most stable isomers have bridge-site type structures. Apart from the bridge-site type Si 6 Na , the structure of the most stable isomer of SinNa keeps the frame of the corresponding Si n cluster unchanged, and the electronic structure of Si n Na is similar to that of the corresponding negative ion [Formula: see text]. The silicon framework of the bridge-site type of Si 6 Na is distorted from the compressed octahedron to the face-capped trigonal bipyramid.

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