" /> out-of-plane bending coordinate - CISMeF





Preferred Label : out-of-plane bending coordinate;

Detailed label : out-of-plane bending coordinate in molecular geometry;

IUPAC definition : Given by \[Δ \theta _{i- jkl} \frac{Δ z_{j}}{r_{eij}}\ \sin \mathit{\Phi }_{kil}\] where the numbering of the atoms is given in the diagram. Φ k i l denotes the angle between the bonds ik and il, Δ z j the perpendicular distance of the atom j from the instantaneous plane ikl and r e i j the equilibrium length of the bond ij.;

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Given by \[Δ \theta _{i- jkl} \frac{Δ z_{j}}{r_{eij}}\ \sin \mathit{\Phi }_{kil}\] where the numbering of the atoms is given in the diagram. Φ k i l denotes the angle between the bonds ik and il, Δ z j the perpendicular distance of the atom j from the instantaneous plane ikl and r e i j the equilibrium length of the bond ij.

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18/06/2025


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