scholarly journals Theoretical Calculation of the Carbon-13 Chemical Shifts of Some Normal Alkanes by the Linear Combination of Gauge Invariant Atomic Orbitals-Molecular Orbital Theory Using INDO and MINDO/2 Methods

1974 ◽  
Vol 47 (5) ◽  
pp. 1097-1104 ◽  
Author(s):  
Isao Ando ◽  
Atsuo Nishioka ◽  
Masahiro Kondo
Keyword(s):  
Theoretical Calculation ◽  
Linear Combination ◽  
Molecular Orbital ◽  
Chemical Shifts ◽  
Molecular Orbital Theory ◽  
Orbital Theory ◽  
Normal Alkanes ◽  
Gauge Invariant ◽  
Atomic Orbitals

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.

Molecular orbital theory of carbon NMR chemical shifts

1970 ◽  
Vol 6 (6) ◽  
pp. 573-575 ◽  
Author(s):  
R. Ditchfield ◽  
D.P. Miller ◽  
J.A. Pople
Keyword(s):  
Molecular Orbital ◽  
Chemical Shifts ◽  
Molecular Orbital Theory ◽  
Orbital Theory ◽  
Nmr Chemical Shifts

The molecular orbital theory of chemical valency VIII. A method of calculating ionization potentials

1951 ◽  
Vol 205 (1083) ◽  
pp. 541-552 ◽  
Keyword(s):  
Molecular Orbital ◽  
Empirical Method ◽  
Ionization Potentials ◽  
Orbital Method ◽  
Molecular Orbital Theory ◽  
Orbital Theory ◽  
Atomic Orbitals ◽  
Usual Form ◽  
Semi Empirical ◽  
Good Agreement

An analysis of the ‘linear combination of atomic orbitals’ approximation using the accurate molecular orbital equations shows that it does not lead to equations of the form usually assumed in the semi-empirical molecular orbital method. A new semi-empirical method is proposed, therefore, in terms of equivalent orbitals. The equations obtained, which do have the usual form, are applicable to a large class of molecules and do not involve the approximations that were thought necessary. In this method the ionization potentials are calculated by treating certain integrals as semi-empirical parameters. The value of these parameters is discussed in terms of the localization of equivalent orbitals and some approximate rules are suggested. As an illustration the ionization potentials of the paraffin series are considered and good agreement between the observed and calculated values is found.

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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