scholarly journals Discontinuous Change of Binding Type in the Series of Monohydrides. III. Regularities and Irregularities of Internuclear Distances and Force Constants

1965 ◽  
Vol 43 (7) ◽  
pp. 2159-2162 ◽  
Author(s):  
Kasimir Fajans
Keyword(s):  
Force Constants ◽  
Discontinuous Change ◽  
Internuclear Distances ◽  
Binding Type

Calculation of Vibrational Spectra for Surface Atoms: FCC Transition Metals

1981 ◽  
Vol 36 (5) ◽  
pp. 454-460
Author(s):  
K. Masuda
Keyword(s):  
Transition Metals ◽  
Vibrational Spectra ◽  
Tight Binding ◽  
Force Constants ◽  
Electronic Effects ◽  
Recursion Method ◽  
Analytic Expressions ◽  
Range Core ◽  
Calculation Of Vibrational Spectra ◽  
Binding Type

Abstract A (self-consistent) tight-binding type electronic theory is used to calculate the atomic relax­ ation and force constants between atoms near the (001) surface of fee transition metals (Ni, Pd and Pt). Assuming the Born-Mayer potential for the short-range core repulsion energies, we have derived simple analytic expressions for the force constants near the surface. We then calculate the local vibrational spectra and Debye parameters for the surface atoms, employing the recursion method originally introduced by Haydock et al. for the electronic structure calculation of solids. It is shown that the inclusion of electronic effects (electronic rearrangement and surface relax­ation) is important for the vibration of surface atoms.

The electron pairing theory of the structure of conjugated hydrocarbons

1949 ◽  
Vol 199 (1059) ◽  
pp. 487-499 ◽  
Keyword(s):  
Molecular Structure ◽  
Molecular Orbital ◽  
Force Constants ◽  
Molecular Orbital Theory ◽  
Orbital Theory ◽  
Electron Pairing ◽  
Conjugated Systems ◽  
Conjugated Hydrocarbons ◽  
Internuclear Distances

The electron pairing theory of molecular structure has been extended in its application to conjugated hydrocarbons. Formulae for calculating internuclear distances, force constants and interaction constants are derived. These appear to give rather better results than the already successful molecular orbital theory. The interaction of two conjugated systems is discussed, and it is shown how the conjugating power of a hydrocarbon residue may be correlated with its residual affinity

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