The Compton profile of water: Computed from an SCF–MO wavefunction in a double‐zeta Gaussian basis set

1975 ◽  
Vol 63 (1) ◽  
pp. 113-114 ◽  
Author(s):  
Lawrence C. Snyder ◽  
Thomas A. Weber
Keyword(s):  
Basis Set ◽  
Compton Profile ◽  
Double Zeta ◽  
Gaussian Basis Set

Formulation of theLCAS MS SCF method within the Gaussian basis set

1980 ◽  
Vol 18 (1) ◽  
pp. 65-71 ◽  
Author(s):  
Szczepan Roszak ◽  
Henryk Chojnacki
Keyword(s):  
Basis Set ◽  
Gaussian Basis Set

Highly accurate relativistic universal Gaussian basis set for Dirac-Fock-Breit calculations

2005 ◽  
Vol 102 (1) ◽  
pp. 1-7 ◽  
Author(s):  
L. G. M. De Macedo ◽  
R. C. Barbosa ◽  
A. B. F. da Silva
Keyword(s):  
Basis Set ◽  
Gaussian Basis Set

Optimized Gaussian basis set for second row transition metals

1982 ◽  
Vol 77 (4) ◽  
pp. 1921-1929 ◽  
Author(s):  
Marvin E. Friedlander ◽  
James M. Howell ◽  
Grace Snyder
Keyword(s):  
Transition Metals ◽  
Basis Set ◽  
Gaussian Basis Set

Allowed and Forbidden Reaction Paths for the H2 + D2 Exchange Reaction

1975 ◽  
Vol 53 (4) ◽  
pp. 549-555 ◽  
Author(s):  
James S. Wright
Keyword(s):  
Transition Metal ◽  
Transition State ◽  
Exchange Reaction ◽  
Barrier Height ◽  
Dissociation Energy ◽  
Basis Set ◽  
Reaction Paths ◽  
Double Zeta ◽  
Double Zeta Basis

Symmetry arguments and abinitio s.c.f. calculations (double-zeta basis set) are used to show that the exchange reaction H2+ D2 → 2HD could proceed in a concerted fashion through a six-center transition state. The computed barrier height of 90 kcal/mol for this process lies below the experimental dissociation energy of H2 (but above the computed dissociation energy) and also below the energy required for exchange through a four-center transition state. Either the termolecular(2 + 2 + 2 ) or bimolecular(4 + 2 ) cycloadditions are thermally allowed. The presence of a transition metal would allow the reaction to proceed through a four-center geometry, leading to the formation of a possibly stable metal-H4 complex.

A Systematic abinitio LCAO–MO–SCF Study of the Ionization Potentials, Electron, Proton, Hydrogen, and Hydride Affinities of SHn Molecules and Ions

1975 ◽  
Vol 53 (24) ◽  
pp. 3747-3756 ◽  
Author(s):  
Roy E. Kari ◽  
Imre G.A Csizmadia
Keyword(s):  
Ionization Potentials ◽  
Basis Set ◽  
Charged Species ◽  
Polarization Functions ◽  
Gaussian Basis Set ◽  
Equilibrium Geometries ◽  
Lcao Mo

Equilibrium geometries and energies are obtained for SHn (n = 0, 1, 2, 3) neutral and charged species by the Roothaan LCAO–MO–SCF method. A large gaussian basis set including d and p polarization functions was employed. The calculated ionization potentials, electron, proton, hydrogen, and hydride affinities are discussed as well as compared with similar previously calculated properties for OHn (n = 0, 1, 2, 3) species.

Universal Gaussian basis functions in relativistic quantum chemistry: atomic Dirac–Fock–Coulomb and Dirac–Fock–Breit calculations

1992 ◽  
Vol 70 (6) ◽  
pp. 1822-1826 ◽  
Author(s):  
G. L. Malli ◽  
A. B. F. Da Silva ◽  
Yasuyuki Ishikawa
Keyword(s):  
Relativistic Quantum ◽  
Basis Set ◽  
Basis Sets ◽  
Interaction Energies ◽  
Gaussian Basis Sets ◽  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field ◽  
Gaussian Basis Set ◽  
Good Agreement

Matrix Dirac–Fock–Coulomb and Dirac–Fock–Breit self-consistent field calculations are performed for a number of neutral atoms. He (Z = 2) through Xe (Z = 54), using the universal Gaussian basis set (18s, 12p, 11d) reported recently by Da Silva etal. The total Dirac–Fock–Coulomb, the Dirac–Fock–Breit, and the Breit interaction energies calculated with this universal Gaussian basis set are in good agreement with the corresponding values obtained by using an extensive well-tempered Gaussian basis set for the He through Ca (Z = 20) atoms. Although this universal Gaussian basis set is inadequate for the calculation of total Dirac–Fock–Coulomb and Dirac–Fock–Breit energies for the Kr, Sr, and Xe atoms, the Breit interaction energies calculated with this basis for these three atoms are in very good agreement with the corresponding Breit interaction energies obtained by using the extensive well-tempered Gaussian basis sets. Work is in progress to generate a more extensive and energetically better universal Gaussian basis set for He through Xe for its use in non-relativistic Hartree–Fock as well as Dirac–Fock self-consistent field calculations on polyatomics involving heavy atoms.

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