Die Reaktivitäten des Porphins, Chlorins, Bacteriochlorins und Phlorins. Ladungsdichten, Freie Valenzen und Außenelektronendichten / The Reactivities of Porphin, Chlorin, Bacteriochlorin, and Phlorin. Electron Densities, Free Valences and Frontier Orbital Densities

1970 ◽  
Vol 25 (7) ◽  
pp. 729-734 ◽  
Author(s):  
J. V. Knop ◽  
J.-H. Fuhrhop
Keyword(s):  
Bond Orders ◽  
Frontier Orbital ◽  
Electron Densities ◽  
Reactivity Indices ◽  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field ◽  
Frontier Orbital Model ◽  
Scf Calculations

The π-electron densities, bond orders, free valences, and reactivity indices according to Fukui's “frontier orbital”-model were calculated for all reactive centers of porphin, chlorin, bacteriochlorin and phlorin by means of Self Consistent Field (SCF) calculations using the approxima tiaons of Pariser, Parr, and Pople. The results were compared with known experimental facts. The relative reactivities of different reactivity centers (e. g. methine-bridges and β-pyrrolic carbon atoms) are well predicted by calculated π-electron densities, whereas the characteristics of similar reactivity centers (e. g. the different methine-bridges in chlorin) are better reflected in the reactivity indices of the “frontier orbital’ model. Reasons for the partial inadequacies of the models used are shortly discussed.

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.

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

The bond orders of alternant hydrocarbon molecules

1955 ◽  
Vol 229 (1177) ◽  
pp. 251-259 ◽  
Keyword(s):  
Molecular Orbitals ◽  
Bond Orders ◽  
Hydrocarbon Molecule ◽  
Simple Interpretation ◽  
Consistent Field ◽  
Alternant Hydrocarbon ◽  
Self Consistent ◽  
Self Consistent Field ◽  
Hydrocarbon Molecules

The equations which determine the molecular orbitals of an alternant hydrocarbon molecule are discussed. It is proved that the bond orders can be calculated algebraically by various methods without solving the eigenvalue equations. In particular, it is possible to express the bond orders as the sum of a converging series of matrices each of whose terms has a simple interpretation. The naphthalene and benzpyrene molecules are used as illustrations of the various methods. These methods are particularly useful when applied to self-consistent field treatments of these molecules.

scholarly journals Electronic Structure of Cubane-Like Vanadium–Nitrogen Cationic Clusters [V4N4]+ and [V6N6]+

Inorganics ◽  
2019 ◽  
Vol 7 (4) ◽  
pp. 52
Author(s):  
He ◽  
Zhang ◽  
McGrady
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Density Functional ◽  
Mass Spectrometric ◽  
Bond Orders ◽  
Functional Theory ◽  
Complete Active Space ◽  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field

Density Functional Theory and Complete Active Space Self-Consistent Field (CASSCF) methodologies are used to explore the electronic structure of the cationic V–N clusters, [V4N4]+ and [V6N6]+, that have been identified in recent mass spectrometric experiments. Our calculations indicate that both clusters are based on cubane-like fragments of the rock-salt lattice. In the smaller [V4N4]+ cluster, the V–V bonding is delocalized over the tetrahedron, with net bond orders of 1/3 per V–V bond. In [V6N6]+, in contrast, the V–V bonding is strongly localized in the central V2N2 unit, which has a short V=V double bond. CASSCF calculations reveal that both localized and delocalized V–V bonds are highly multi-configurational.

RELATION BETWEEN ELECTRONS AND HOLES, AND THE VECTOR-COUPLING COEFFICIENTS FOR pmfq AND dnfq CONFIGURATIONS

1966 ◽  
Vol 44 (12) ◽  
pp. 1451-1454 ◽  
Author(s):  
Gulzari L. Malli
Keyword(s):  
Atomic State ◽  
Electrostatic Energy ◽  
Coupling Coefficients ◽  
Vector Coupling ◽  
Energy Expression ◽  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field ◽  
Scf Calculations

The electrostatic energy of an atomic state arising from a configuration involving holes differs by ΔW from the energy expression of the same state arising from the configuration involving electrons where ΔW can be expressed in terms of Slater's integrals.General formulas for ΔW are given for the pmfq and dnfq configurations. In addition, the vector-coupling (VC) coefficients useful for atomic self-consistent field (SCF) calculations are presented for all the states arising from the pmfq and dnfq configurations.

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