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← ScienceWhich outcome results when using an insufficiently smooth potential energy function for simulating molecular dynamics?
A)Non-physical energy non-conservation✓
B)Accurate free radical formation
C)Realistic excited state lifetimes
D)Precise vibrational frequency calculation
💡 Explanation
Non-physical energy non-conservation occurs because the discontinuity introduces artificial forces during numerical integration by the Verlet algorithm. Therefore, energy is not conserved, rather than accurately simulating free radicals, because this requires smooth, continuous potential energy surfaces.
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