scholarly journals ZORA double zeta basis sets for fifth row elements: Application in studies of electronic structures of atoms and molecules

2021 ◽  
pp. 113511
Author(s):  
R. Centoducatte ◽  
A.Z. de Oliveira : ◽  
F.E. Jorge ◽  
G.G. Camiletti
Keyword(s):  
Electronic Structures ◽  
Basis Sets ◽  
Atoms And Molecules ◽  
Double Zeta ◽  
Double Zeta Basis

Interpretation of Bond Angles in Some Hydride Molecules

1987 ◽  
Vol 40 (8) ◽  
pp. 1465 ◽  
Author(s):  
S Nordholm
Keyword(s):  
Electron Pair ◽  
Central Atom ◽  
Valence Bond ◽  
Molecular Ions ◽  
Basis Sets ◽  
Bond Angles ◽  
Hartree Fock ◽  
Double Zeta ◽  
Double Zeta Basis ◽  
Optimized Geometries

The dependence of the bond angles in the molecules XH2 and YH3 (X = O, S, Se and Y = N, P, As ) and related iso electronic molecular ions upon the mass of the central atom is examined. Calculations of optimized geometries are carried out by using Hartree-Fock theory and double-zeta basis sets. The results are compared with experimental and accurate computational results in order to investigate the applicability of simple valence shell electron pair repulsion and valence bond rules for geometry prediction. Particular attention is given to the valence bond picture of the effect of the size of the central atom.

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.

Double‐zeta basis sets and strongly antibinding virtual core orbitals

1992 ◽  
Vol 96 (9) ◽  
pp. 7188-7188 ◽  
Author(s):  
D. B. Chesnut ◽  
K. D. Moore
Keyword(s):  
Basis Sets ◽  
Double Zeta ◽  
Double Zeta Basis

scholarly journals Accuracy and Applicability of the New Exchange Correlation Functionals for Reproduction of the Infrared Spectra of Butyl Acrylate and Butyl Methacrylate Molecules

2013 ◽  
Vol 2013 ◽  
pp. 1-12 ◽  
Author(s):  
O. Belaidi ◽  
T. Bouchaour ◽  
U. Maschke
Keyword(s):  
Infrared Spectrum ◽  
Infrared Spectra ◽  
Butyl Acrylate ◽  
Basis Sets ◽  
Butyl Methacrylate ◽  
Local Minima ◽  
Scaling Factors ◽  
Exchange Correlation ◽  
Double Zeta ◽  
Double Zeta Basis

The butyl acrylate and butyl methacrylate were optimized by seven functionals. All the structures found are local minima and belong to the Cs symmetry. The calculated frequencies are scaled and ranked according to their square errors. The scaling factors of the B972 and B98 functionals fail to reproduce the infrared spectra. The calculated and scaled frequencies with G96LYP, OLYP, and HCTH functionals give acceptable correlations with the experimental spectra. The scaling factors for O3LYP/6-31G(f,p) and O3LYP/6-311+G(df,p) levels of theory reproduce very well the infrared spectrum of butyl acrylate, and the scaled frequencies at VSXC functional with Pople’s double zeta basis sets show the best accuracy in the case of butyl methacrylate.

Sign in / Sign up

Export Citation Format

Share Document