Orbital Overlap Calculator

Calculate Molecular Orbital Interactions with Precision

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Basic Orbital Overlap Calculator

Calculate the overlap integral between two atomic orbitals.

Overlap Integral: -

Bonding Energy Calculator

Calculate the bonding energy based on orbital overlap.

Bonding Energy: - eV

Understanding Orbital Overlap

What is Orbital Overlap?

Orbital overlap is a fundamental concept in molecular orbital theory that describes how atomic orbitals interact to form molecular orbitals. The extent of overlap determines the strength of the chemical bond formed.

Types of Orbital Overlap

There are several types of orbital overlap:

  • σ (Sigma) Overlap: Head-on overlap along the internuclear axis
  • π (Pi) Overlap: Parallel overlap perpendicular to the internuclear axis
  • δ (Delta) Overlap: Overlap of d orbitals

Overlap Integral

The overlap integral (S) is a mathematical measure of the extent of orbital overlap:

S = ∫ψ₁ψ₂dτ

where ψ₁ and ψ₂ are the wavefunctions of the interacting orbitals.

Applications

Understanding orbital overlap is crucial for:

  • Predicting bond strength and stability
  • Understanding molecular geometry
  • Analyzing electronic spectra
  • Designing new materials

Essential Orbital Overlap Formulas

Overlap Integral

S = ∫ψ₁ψ₂dτ

Bonding Energy

E = E₀ ± βS

Orbital Phase Relationship

ψ = c₁ψ₁ ± c₂ψ₂