ChemInform Abstract: STUDIES IN OPTICAL ACTVITY PART 1, ROTATIONAL STRENGTHS OF TWISTED ETHYLENE, NONPLANAR 1,3-BUTADIENE, AND THE CHIRAL METHYLCYCLOHEXANONES FROM MOLECULAR ORBITAL WAVE FUNCTIONS

1975 ◽  
Vol 6 (50) ◽  
pp. no-no
Author(s):  
ARVI RAUK ◽  
JOHN O. JARVIE ◽  
HIDEO ICHIMURA ◽  
JOSE M. BARRIEL
Keyword(s):  
Molecular Orbital ◽  
Wave Functions ◽  
Rotational Strengths

Semi-empirical Molecular Orbital Energy Levels of the Hexammine and Chloroammine Complexes of Co(IV)

1967 ◽  
Vol 22 (2) ◽  
pp. 170-175 ◽  
Author(s):  
Walter A. Yeranos ◽  
David A. Hasman
Keyword(s):  
Molecular Orbital ◽  
Energy Levels ◽  
Empirical Evaluation ◽  
Wave Functions ◽  
Electronic Transitions ◽  
Orbital Energy ◽  
Molecular Orbital Energy ◽  
The One ◽  
Semi Empirical

Using the recently proposed reciprocal mean for the semi-empirical evaluation of resonance integrals, as well as approximate SCF wave functions for Co3+, the one-electron molecular energy levels of Co (NH3) 3+, Co (NH3) 5Cl2+, and Co (NH3) 4Cl21+ have been redetermined within the WOLFSBERG–HELMHOLZ approximation. The outcome of the study fits remarkably well with the observed electronic transitions in the u.v. spectra of these complexes and prompts different band assignments than previously suggested.

A variational method for calculating magnetic shielding constants in molecules

1957 ◽  
Vol 243 (1233) ◽  
pp. 264-273 ◽  
Keyword(s):  
Variational Method ◽  
Molecular Orbital ◽  
Diamagnetic Susceptibility ◽  
Valence Bond ◽  
Wave Functions ◽  
Magnetic Shielding ◽  
Magnetic Nucleus ◽  
Shielding Constants ◽  
Good Agreement

The general variational method is applied to the problem of calculating magnetic shielding constants in molecules. Using approximate variation functions together with simple molecular-orbital and valence-bond wave functions calculations have been made for the molecules hydrogen, methane, ethylene and acetylene. An approximation using the calculated diamagnetic susceptibility is used for electrons which are not localized near the magnetic nucleus considered. The results are in good agreement with experiment and in particular it is shown that the shielding constant for acetylene should lie between those for methane and ethylene.

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.

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