Perfect pairing valence bond generalization of self‐consistent electron pair theory

1980 ◽  
Vol 72 (5) ◽  
pp. 2928-2935 ◽  
Author(s):  
Clifford E. Dykstra
Keyword(s):  
Electron Pair ◽  
Valence Bond ◽  
Self Consistent

An efficient reformulation of the closed‐shell self‐consistent electron pair theory

1984 ◽  
Vol 81 (4) ◽  
pp. 1901-1905 ◽  
Author(s):  
Péter Pulay ◽  
Svein Saebo/ ◽  
Wilfried Meyer
Keyword(s):  
Electron Pair ◽  
Closed Shell ◽  
Self Consistent

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.

Corrigendum to: Valence Bond Formulations of Mechanisms for the Formation and Decomposition of N2O5

2006 ◽  
Vol 3 (6) ◽  
pp. 457 ◽  
Author(s):  
Richard D. Harcourt ◽  
Thomas M. Klapötke
Keyword(s):  
Thermal Decomposition ◽  
Gas Phase ◽  
Phase Formation ◽  
Electronic Structures ◽  
Electron Pair ◽  
Valence Bond ◽  
Pair Bonds ◽  
Normal Electron ◽  
Stratospheric Clouds ◽  
Increased Valence

Environmental Context. N2O5 is an important nitrogen reservoir in polar stratospheric clouds found in Antarctica and involved with the ozone hole. Here we provide valence bond representations for the gas-phase formation and decomposition of this molecule. Abstract. Qualitative valence bond considerations are used to suggest how electronic reorganization could proceed for (a) the formation of N2O5 via the reactions NO2 + O3 → NO3 + O2, and NO2 + NO3 → N2O5, and (b) the thermal decomposition of N2O5 via the following sets of reactions: (i) N2O5 → NO2 + NO3, 2NO3 → O2NOONO2 → 2NO2 + O2; (ii) NO2 + NO3 → ONOONO2 → NO + O2 + NO2, NO + NO3 → 2NO2. Increased-valence structures, which possess one-electron bonds and fractional electron-pair bonds as well as 'normal' electron-pair bonds, are used to represent the electronic structures of the molecules.

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