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Linear combination of atomic orbitals (LCAO)

Written by the Fiveable Content Team • Last updated August 2025
Written by the Fiveable Content Team • Last updated August 2025

Definition

Linear Combination of Atomic Orbitals (LCAO) is a method used to construct molecular orbitals by combining atomic orbitals. It explains the bonding and anti-bonding interactions in molecules.

linear combination of atomic orbitals (LCAO) cheat sheet for homework

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5 Must Know Facts For Your Next Test

  1. LCAO is essential for understanding molecular orbital theory.
  2. Molecular orbitals are formed from the constructive and destructive interference of atomic orbitals.
  3. The coefficients in the linear combination determine the contribution of each atomic orbital to the molecular orbital.
  4. Bonding molecular orbitals result from constructive interference, lowering energy and increasing stability.
  5. Anti-bonding molecular orbitals result from destructive interference, raising energy and decreasing stability.
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