The electronic structures of HCP and FCP: A comparison of the results of SCF calculations with several different basis sets, and the inclusion of electron correlation

1982 ◽  
Vol 62 (1) ◽  
pp. 81-86 ◽  
Author(s):  
Colin Thomson ◽  
Peter Ellam
Keyword(s):  
Electron Correlation ◽  
Electronic Structures ◽  
Basis Sets ◽  
Comparison Of The Results ◽  
Scf Calculations

A comparative theoretical study of the electronic structure of some nickel(II) azides, thiocyanates, and isothiocyanates

1998 ◽  
Vol 76 (7) ◽  
pp. 1006-1014 ◽  
Author(s):  
R H Abu-Eittah ◽  
M El-Esawy ◽  
N Ghoneim ◽  
A T Aly
Keyword(s):  
Electronic Structure ◽  
Electronic Structures ◽  
Theoretical Study ◽  
Molecular Orbitals ◽  
Basis Sets ◽  
Theoretical Treatment ◽  
Double Zeta ◽  
Experimental Values ◽  
Scf Calculations ◽  
Split Valence

The electronic structure, conformation, and molecular orbitals of some nickel(II) azides, thiocyanates, and isothiocyanates have been studied. Three different basis sets: split valence (SV), split valence with six d-Gaussians (SV6D), and double zeta (DZ) sets, were used to find the best ground state for nickel. It has been found that the combination, DZ-3F, gives results closest to the experimental values. The electronic structures of the nickel azides studied were completely different from those of the nickel thiocyanates. On the other hand, the electronic structures of the nickel thiocyanates studied were highly comparable to those of the corresponding nickel isothiocyanates. Molecular orbitals were computed for the complexes studied and the types of electronic transitions expected were identified and discussed.Key words: Ni(II) azides, thiocyanates, and isothiocyanates: ab initio SCF calculations; MO calculations on some Ni(II) complexes; theoretical treatment of some Ni(II) ions and salts; geometry and energetics of some nickel(II) azides, thiocyanates, and isothiocyanates.

Calculation of the solvation state of organolithium compounds: Effects of basis sets and electron correlation methods

2009 ◽  
Vol 109 (1) ◽  
pp. 34-42 ◽  
Author(s):  
Lawrence M. Pratt ◽  
Darrel Jones ◽  
Andrea Sease ◽  
Donta Busch ◽  
Emmanuel Faluade ◽  
...  
Keyword(s):  
Electron Correlation ◽  
Basis Sets ◽  
Solvation State ◽  
Organolithium Compounds ◽  
Correlation Methods

A simplified core pseudopotential model for use in valence-electron molecular SCF calculations

1978 ◽  
Vol 31 (12) ◽  
pp. 2571 ◽  
Author(s):  
E Nagy-Felsobuki ◽  
JB Peel
Keyword(s):  
Valence Electron ◽  
Ground States ◽  
Model Potential ◽  
Basis Sets ◽  
Bond Lengths ◽  
The Core ◽  
Orbital Energies ◽  
Scf Calculations

A molecular valence-electron-only model potential (VEOMP) method is proposed in which the core-valence interpenetration term is replaced by an exponential screening function and the core-valence orthogonality is represented by a pseudopotential term in which the required parametrization is minimized without compromising the effectiveness of the method. This model has been incorporated in the GAUSSIAN 70 programs, and sample calculations, using the STO-3G and STO-6G minimum basis sets, are reported for the orbital energies and equilibrium bond lengths of the ground states of N2, PN and P2.

Effect of basis sets on ab initio SCF calculations of molecular hardness

1994 ◽  
Vol 306 (1) ◽  
pp. 87-90 ◽  
Author(s):  
S. Nath ◽  
A.B. Sannigrahi ◽  
P.K. Chattaraj
Keyword(s):  
Ab Initio ◽  
Basis Sets ◽  
Scf Calculations

Theoretical study on the insertion reaction of CH(X2Π) with CH4

1997 ◽  
Vol 75 (7) ◽  
pp. 996-1001 ◽  
Author(s):  
Zhi-Xiang Wang ◽  
Ming-Bao Huang. ◽  
Ruo-Zhuang Liu
Keyword(s):  
Electron Correlation ◽  
Energy Surface ◽  
Theoretical Study ◽  
Reaction Path ◽  
Basis Sets ◽  
Insertion Reaction ◽  
Molecular Orbital Calculations ◽  
Insertion Reactions ◽  
Moller Plesset ◽  
Ch Radical

The CH + CH4 reaction has been studied by means of ab initio molecular orbital calculations incorporating electron correlation with Møller–Plesset perturbation theory up to second and fourth orders with the 6-31G(d,p) and 6-311++G(2d,p) basis sets. An energetically feasible insertion reaction path has been found in the potential energy surface that confirms the experimental proposal for the mechanism of the CH + CH4 reaction. The feature of the mechanism for the CH + CH4 insertion reaction is found to be different from the feature of the mechanisms for the CH + NH3, CH + H2O, and CH + HF insertion reactions, but somewhat similar to that for the CH2 + CH4 insertion reaction. Energetic results for the CH + CH4 reactions are in agreement with experiment. Keywords: CH radical, methane, reaction mechanism.

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