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VSEPR Theory

A model used to predict the shapes of molecules based on the repulsion between electron pairs around a central atom.

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The statement of the theorem

For a central atom

A

surrounded by

n

electron pairs (bonding or lone pairs), the total potential energy

V_{total}

is modeled as the sum of pairwise repulsive interactions between these pairs,

P_i

and

P_j

, based on their spatial separation

r_{ij}

and the bond angle

\theta_{ijk}

. A simplified model is:\n

V_{total} = \sum_{i<j} K_{ij} \left(\frac{1}{r_{ij}^2} + \frac{1}{r_{ij}^3} \cos^2(\theta_{ijk} - \theta_{A-i, A-j})\right)

\nwhere

K_{ij}

are empirical repulsion constants.