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QuantumMechanical Interpretation of Density
Application of Density Functional Theory to
Structure and Spectroscopy of Small Atomic
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accurate agreement applied approximation assignments asymptotic atoms benzene bond calculations charge Chem Phys closed clusters compared comparison complexes component corrections correlation corresponding Coulomb coupling defined deformation density density functional derivative determined discuss distribution effects electron electron-interaction elements empirical energy equation example exchange excitation experiment experimental ferrocene force constants force field frequencies functional geometry give ground hole important increases indicates interaction interpretation ionization ions isomers jellium model Kohn-Sham Kohn-Sham theory larger leads levels mass measured metal method modes molecular molecules neutral observed obtained orbitals peak Phys Rev physical position potential predicted properties quantum mechanical region represent resonance respectively ring Sahni SAPS shell similar Slater spectra spherical stable stretching structure surface symmetry Table term theory tion transition values vibrational vibrational frequencies wavefunction wks(r