Class MolecularOrbitals

java.lang.Object
org.episteme.natural.chemistry.computational.MolecularOrbitals
public class MolecularOrbitals extends Object
Molecular orbital calculations using Hückel theory.
Since:
1.0
Author:
Silvere Martin-Michiellot, Gemini AI (Google DeepMind)

  • Constructor Details

    • MolecularOrbitals

      public MolecularOrbitals(Real alpha, Real beta)

    • MolecularOrbitals

      public MolecularOrbitals(double alpha, double beta)

    • MolecularOrbitals

      public MolecularOrbitals()

  • Method Details

    • linearChainEnergies

      public Real[] linearChainEnergies(int numAtoms)
      Linear chain energies: E_k = α + 2β·cos(kπ/(n+1))

    • cyclicEnergies

      public Real[] cyclicEnergies(int numAtoms)
      Cyclic energies: E_k = α + 2β·cos(2πk/n)

    • totalPiEnergy

      public Real totalPiEnergy(Real[] orbitalEnergies, int numElectrons)
      Total π-electron energy

    • delocalizationEnergy

      public Real delocalizationEnergy(Real actualEnergy, int numDoubleBonds)
      Delocalization energy

    • homoLumoGap

      public Real homoLumoGap(Real[] orbitalEnergies, int numElectrons)
      HOMO-LUMO gap

    • isAromatic

      public static boolean isAromatic(int numPiElectrons)

    • isAntiaromatic

      public static boolean isAntiaromatic(int numPiElectrons)

    • benzeneEnergies

      public Real[] benzeneEnergies()

    • butadieneEnergies

      public Real[] butadieneEnergies()

    • getAlpha

      public Real getAlpha()

    • getBeta

      public Real getBeta()