An ICSCF investigation of Walsh's rules
作者： Larilyn Zeller Stenkamp , Ernest R. Davidson
DOI: 10.1007/BF00527464
关键词: Walsh diagram 、 Molecule 、 Molecular orbital diagram 、 Specific orbital energy 、 Non-bonding orbital 、 Chemistry 、 Atomic physics 、 Valence (chemistry) 、 Molecular geometry
摘要: The ICSCF method is applied to the calculation of orbital energies as a function bond angle for several AH2 molecules. resulting energy diagrams are quite similar in appearance canonical SCF results even though sum energy. also Li2O, CO2, HCN and few AH3 molecules with results. valence generally correlates better equilibrium than does energies.
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