The molecular orbital theory of chemical valency XVII. Higher approximations

1954 ◽  
Vol 225 (1160) ◽  
pp. 136-146 ◽  
Keyword(s):  
General Theory ◽  
Finite Number ◽  
Linear Combination ◽  
Molecular Orbital ◽  
Unitary Transformation ◽  
Natural Extension ◽  
Wave Functions ◽  
Molecular Orbital Theory ◽  
Orbital Theory ◽  
Electronic Wave Functions

The equations determining the best electronic wave functions for a molecule expressed as a linear combination of determinants constructed from a finite number of one-electron orbitals are discussed. It is shown that these orbitals are determined only to within a unitary transformation. As a result the general theory is a natural extension of the singledeterminant theory given in the early parts of this series. The group-symmetric properties of the orbitals are discussed.

The molecular orbital theory of chemical valency XIV. Paired electrons in the presence of two unlike attracting centres

1953 ◽  
Vol 218 (1134) ◽  
pp. 327-333 ◽  
Keyword(s):  
Perturbation Method ◽  
Molecular Orbital ◽  
Essential Feature ◽  
Formal Solution ◽  
Wave Functions ◽  
The Other ◽  
Molecular Orbital Theory ◽  
Chemical Bonds ◽  
Orbital Theory ◽  
Antisymmetric Part

As a step towards an understanding of chemical bonds in diatomic molecules which contain unlike atoms, a theory of paired electrons in the presence of two unlike attractive centres has been worked out. The essential feature of the method is that the field of these centres is expressed as a sum of two fields, one of which is symmetrical and the other antisymmetrical in the plane midway between the two centres. A formal solution having been provided in earlier papers for the wave functions and energies of two electrons in the symmetrical part of the field, this is used as a basis for a perturbation method to calculate the effect of the antisymmetric part of the field.

The overlap integral in the molecular-orbital theory of conjugated compounds. I. General Theory

1956 ◽  
Vol 9 (3) ◽  
pp. 305 ◽  
Author(s):  
IM Bassett ◽  
RD Brown
Keyword(s):  
General Theory ◽  
Charge Density ◽  
Molecular Orbital ◽  
Numerical Calculations ◽  
Molecular Orbital Theory ◽  
Orbital Theory ◽  
Overlap Integral ◽  
Bond Charge ◽  
Conjugated Compounds ◽  
Simple Lcao

The simple LCAO molecular-orbital theory with inclusion of overlap is developed in terms of two basic quantities-the atom charge density and the bond charge density. General formulae are derived for these and other related quantities and some identities are obtained for checking numerical calculations. Certain singularities arising in the mathematics are discussed in Appendix I.

The molecular orbital theory of chemical valency XIII. Orbital wave functions for excited states of a homonuclear diatomic molecule

1953 ◽  
Vol 216 (1126) ◽  
pp. 424-433 ◽  
Keyword(s):  
Molecular Orbital ◽  
Excited States ◽  
Valence Bond ◽  
Present Theory ◽  
Wave Functions ◽  
Molecular Orbital Theory ◽  
Orbital Theory ◽  
Bond Theory ◽  
Homonuclear Diatomic Molecules ◽  
Approximate Wave

The expansions for the exact wave functions for excited states of homonuclear diatomic molecules derived in part XII are used as the basis for discussing various approximate wave functions of the orbital type. The states considered in detail are the lowest states of symmetries 1 Σ u + , 3 Σ u + . The calculus of variations is used to determine the optimum forms for the component orbital functions. A transformation to equivalent orbitals is used to bring out the physical significance of the various wave functions, and to relate the present theory to earlier theories, in particular the molecular orbital theory, the valence-bond theory and their generalizations.

Bonding in Transition Metal Silyl Dimers. Molecular Orbital Theory

1989 ◽  
Author(s):  
Alfred B. Anderson ◽  
Paul Shiller ◽  
Eugene A. Zarate ◽  
Claire A. Tessier-Youngs ◽  
Wiley J. Youngs
Keyword(s):  
Transition Metal ◽  
Molecular Orbital ◽  
Molecular Orbital Theory ◽  
Orbital Theory
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