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← ScienceWhich outcome occurs when the wave function overlap integral is non-zero during energy minimization with Kohn-Sham density functional theory?
A)Stabilization of the molecular orbital✓
B)Increased electron-electron repulsion
C)Complete electronic wavefunction delocalization
D)Enhanced Pauli exclusion principle effects
💡 Explanation
Stabilization of the molecular orbital occurs because constructive interference results, due to electron density contributions from both atomic orbitals according to the Linear Combination of Atomic Orbitals mechanism. Therefore, a chemical bond can form, rather than repulsion dominating in other conditions as required by antibonding.
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