One-centre-expansion self-consistent-field (OCE-SCF) calculations on HCl. Part 3.—Electric field gradient (EFG) of the 1σ molecular orbital and the Sternheimer effect

1978 ◽  
Vol 74 (0) ◽  
pp. 1-10 ◽  
Author(s):  
James E. Grabenstetter ◽  
Michael A. Whitehead
Keyword(s):  
Electric Field ◽  
Electric Field Gradient ◽  
Field Gradient ◽  
Molecular Orbital ◽  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field ◽  
Scf Calculations

A self-consistent field wavefunction suited for calculation of the electric field gradient in HCl

1976 ◽  
Vol 54 (12) ◽  
pp. 1948-1951 ◽  
Author(s):  
J. E. Grabenstetter ◽  
M. A. Whitehead
Keyword(s):  
Electric Field ◽  
Electric Field Gradient ◽  
Field Gradient ◽  
Electric Quadrupole ◽  
Basis Set ◽  
Electric Quadrupole Moment ◽  
Single Centre ◽  
Expectation Value ◽  
Consistent Field ◽  
Self Consistent Field

A single-centre basis set on Cl is developed for an SCF calculation on HCl to give an accurate expectation value for the electric field gradient at the Cl nucleus. The SCF energy, orbital eigenvalues, dipole moment, molecular electric quadrupole moment, Hellmann–Feynman force on Cl and virial ratio are also reported, and the variation of the electric field gradient at Cl with changes in internuclear distance is examined.

OPTICAL TRANSITIONS IN A PARABOLIC GaAs/Ga1-xAlxAs SUPERLATTICES

2001 ◽  
Vol 08 (03n04) ◽  
pp. 321-325
Author(s):  
ŞAKIR ERKOÇ ◽  
HATICE KÖKTEN
Keyword(s):  
Transition Matrix ◽  
Optical Transition ◽  
Matrix Elements ◽  
Electron States ◽  
Parabolic Potential ◽  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field ◽  
Transition Matrix Elements ◽  
Scf Calculations

We have performed self-consistent field (SCF) calculations of the electronic structure of GaAs/Ga 1-x Al x As superlattices with parabolic potential profile within the effective mass theory. We have calculated the optical transition matrix elements involving transitions from the hole states to the electron states, and we have also computed the oscillator strength matrix elements for the transitions among the electron states.

scholarly journals The Hydroalumination of Acetylene. A Self Consistent Field Molecular Orbital Study.

1981 ◽  
Vol 35a ◽  
pp. 305-309 ◽  
Author(s):  
Odd Gropen ◽  
Arne Haaland ◽  
Sten Ahrland ◽  
Ingmar Persson ◽  
Kastriot Spahiu
Keyword(s):  
Molecular Orbital ◽  
Molecular Orbital Study ◽  
Consistent Field ◽  
Orbital Study ◽  
Self Consistent ◽  
Self Consistent Field

Faster Self-Consistent Field (SCF) Calculations on GPU Clusters

2021 ◽  
Author(s):  
Giuseppe M. J. Barca ◽  
Melisa Alkan ◽  
Jorge L. Galvez-Vallejo ◽  
David L. Poole ◽  
Alistair P. Rendell ◽  
...  
Keyword(s):  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field ◽  
Gpu Clusters ◽  
Scf Calculations

Ab initio molecular orbital calculations of the ground and excited states of the permanganate and chromate ions

1970 ◽  
Vol 320 (1541) ◽  
pp. 161-173 ◽  
Keyword(s):  
Molecular Orbital ◽  
Excited States ◽  
Slater Type Orbitals ◽  
Molecular Orbital Calculations ◽  
Field Equations ◽  
Chromate Ions ◽  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field ◽  
State Wavefunctions

The bonding in the permanganate and chromate ions is described by means of self-consistent field molecular orbital calculations employing a basis of Slater type orbitals expanded in Gaussian type functions. A new procedure for the solution of the self-consistent field equations is described and applied to the ions studied here. Excited state wavefunctions are calculated using configuration interaction considering all singly excited configurations involving all virtual and valence orbitals. The calculated transition energies and transition moments are compared with those from the experimental electronic spectra.

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