Electronic Population Analysis on LCAO–MO Molecular Wave Functions. I

1955 ◽  
Vol 23 (10) ◽  
pp. 1833-1840 ◽  
Author(s):  
R. S. Mulliken
Keyword(s):  
Population Analysis ◽  
Wave Functions ◽  
Lcao Mo

Role of population analysis in LCAO-MO theory of transition-metal clusters

1975 ◽  
Vol 25 (11) ◽  
pp. 1201-1207 ◽  
Author(s):  
J. Málek ◽  
R. A. Evarestov ◽  
A. N. Ermoshkin ◽  
B. Hejda ◽  
K. Polák
Keyword(s):  
Transition Metal ◽  
Metal Clusters ◽  
Population Analysis ◽  
Transition Metal Clusters ◽  
Lcao Mo Theory ◽  
Lcao Mo ◽  
Mo Theory

Eine Berechnung der Feldgradienten am Ort der Fe- und Co-Kerne in Fe (C5H5)2 bzw. [Co (C5H5)2]+

1963 ◽  
Vol 18 (10) ◽  
pp. 1065-1073 ◽  
Author(s):  
Bernd Höfflinger ◽  
Jürgen Voitländer
Keyword(s):  
Fine Structure ◽  
Population Analysis ◽  
Optical Spectra ◽  
Polarization Effects ◽  
Hartree Fock ◽  
Field Gradients ◽  
Lcao Mo

The field-gradients at the sites of the Fe and Co nuclei in Fe(C5H5)2 and [Co (C5H5)2]+ shall be computed by assuming the usual LCAO-MO model. In this case the population analysis sets up effective Fe and Co configurations which are of the form 3dχ4Sγ4pz. As a consequence, suitable 〈r-3〉3d and 〈r-3〉4p values must be found. This is done in part I of the announced series by using informations from the fine-structure of the optical spectra and, where possible, by taking the analytical HARTREE-FOCK wavefunctions of WATSON. The construction of the resulting field-gradients will be discussed in part II. Part III shall be concerned with an estimate of the occuring STERNHEIMER polarization effects.

Examination of the molecular properties of D-fructose and L-sorbose by abinitio LCAO-MO calculations

1984 ◽  
Vol 62 (8) ◽  
pp. 1506-1511 ◽  
Author(s):  
Walter A. Szarek ◽  
Sirkka-Liisa Korppi-Tommola ◽  
Olivier R. Martin ◽  
Vedene H. Smith Jr.
Keyword(s):  
Point Charge ◽  
Population Analysis ◽  
Sweet Taste ◽  
Molecular Properties ◽  
Intramolecular Interactions ◽  
Mo Calculations ◽  
Hydrogen Atoms ◽  
Mulliken Population ◽  
Hydroxyl Hydrogen ◽  
Lcao Mo

Abinitio SCF LCAO-MO calculations at the STO-3G level have been performed on β-D-fructopyranose (1) and α-L-sorbopyranose (2) using crystallographic data as the geometrical input. Molecular properties of 1 and 2 are discussed in terms of orbital energies, total energy, ionization potentials, Mulliken population analysis, and electrostatic potentials, with a particular emphasis on the possible consequences of these features as regards the sweet taste of these two ketoses. No correlation was found, for example, with the electrostatic, point-charge distribution since the calculated hydrogen-bonding abilities would lead to the prediction of 2 being sweeter than 1. On the other hand, non-bonded overlap populations between oxygen and hydroxyl-hydrogen atoms reveal the presence of intramolecular interactions, which may have a determinant influence on the taste of these molecules and which could explain why D-fructose is much sweeter than its epimer at C-5, namely, L-sorbose.

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