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← ScienceWhich consequence occurs when approximation functions poorly represent diatomic molecular orbitals?
A)Spurious charge density accumulation arises✓
B)Vibrational modes become degenerate
C)Rotational energy levels are quantized
D)Electronic transitions exhibit redshifts
💡 Explanation
Inadequate basis functions can cause numerical artifacts in computed charge densities because the linear combination of atomic orbitals (LCAO) method relies on accurate functional representations; therefore, charge accumulates spuriously rather than reflecting correct molecular electron density and behavior.
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