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LCAO Expansion of vi
H SCFMO Calculations
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absorption Acta activity allowed applied approximation assigned association assumed atoms bands bond calculated charge Chem chemical coefficients complexes compounds concentration configuration considered constant containing contribution coordination coupling crystal field curve density dependence determined discussed effect electronic energy entropy equation equilibrium example exchange excited expected experimental field Figure formation frequency function given gives ground hyperfine important increase indicated infrared Inorg integrals intensity interaction involved ionic isomer ligand magnetic measurements metal ion method molecular orbital molecules Mössbauer normal nuclear nucleus observed obtained orbitals parameters Phys positive possible present proton reaction relative resonance respectively ring separation shifts shown single solution species spectra spectrum spin splitting stability stretching structure studies symmetry Table temperature theory tion transition values vibrations York