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Molecular Orbital Theory For homonuclear diatomic molecules (O 2,N 2, Cl 2,etc) the molecular orbitals (MOs) can be approximated as linear combinations of atomic orbitals. Ψ bonding orbital = Ψ MO = [Ψ 1 + Ψ 2 ] Ψ antibonding orbital = Ψ MO* = [Ψ 1 - Ψ 2 ] * Ψ = w...
The bond order analysis for (HCOOH) 2, α-(COOH) 2·2H 2O and H 2SO 4·4H 2O shows that the bond–valence sum rule for hydrogen-bond systems is realised by the fact that the hydrogen valence conservation is approximately achieved thanks to the polarization effect and the charge ...
The bond order analysis for (HCOOH)(2), alpha-(COOH)(2)center dot 2H(2)O and H(2)SO(4)center dot 4H(2)O shows that the bond-valence sum rule for hydrogen-bond systems is realised by the fact that the hydrogen valence conservation is approximately achieved thanks to the polarization ...
Similarly, replacing a H atom of HCHO with a hydroxyl group results in an increase in the Eint value from −6.81 kcal/mol for the SeO2∙∙∙HCHO complex to −9.88 kcal/mol for the SeO2∙∙∙HCOOH complex. The corresponding S analogs also show a similar trend, but with ...