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QuantumMechanical Interpretation of Density
Structure and Spectroscopy of Small Atomic
Density Functional Theory of Clusters
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accurate agreement anions application approximation assignments asymptotic atoms benzene bond Bz2Cr calculations CC-stretching Chem Phys closed clusters compared comparison complexes component contribution coordinates corrections correlation corresponding Coulomb coupling defined deformation density density functional derivative determined discuss effects electron electron-interaction elements empirical energy equation example exchange excitation experiment experimental Fermi ferrocene force constants force field functional geometry give ground harmonic hole important increases indicates intensities interaction internal coordinates interpretation ions isomers jellium Kohn-Sham theory larger leads measured metal method modes molecular molecules neutral observed obtained orbitals Phys Rev physical position potential predictions present quantum mechanical reference geometry represent respectively ring Sahni shell shifts similar skeletal Slater spectra spherical stable stretching structure surface symmetry Table term theoretical tion values vibrational frequencies wavefunction wks(r