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   ScienceSoftware :: Chemistry :: General Chemistry :: AcuraHückel 1.2

  AcuraHückel 1.2 #188
AcuraHückel 1.2 
AcuraHückel 1.2    A quantum chemistry  program developed by Acurasoft for the calculation of Pi-electron Molecular Orbitals and Pi-Energy levels in Organic Molecules using Hückel semi-empirical Molecular Orbital Theory. This product is a valuable educational tool in quantum chemistry and organic chemistry courses.

Acura Hückel 1.2 highlights:
  • A framework for the calculation of Pi-Molecular Orbitals and Pi-Energy levels for Pi-conjugated Organic Molecules.

  • Hückel 1.2 accepts Pi-conjugated systems containing Carbon (1 Pi-electron), Nitrogen (1 or 2 Pi-electrons), Oxygen (1 or 2 Pi-electrons) and other heteroatoms including Boron, Fluorine, Chlorine, Bromine and Methyl group.

  • Hückel 1.2 calculates :
    • Pi-MO coefficients (eigen functions)
    • Pi-electron energy levels (eigen values)
    • Total Pi-Electronic Energy
    • Pi-charge densities and Pi-bond orders
    • Estimated C-C Bond Lengths
    • Coulson Free-Valence Index
    • Atom-Atom Polarizability Index

  • Hückel 1.2 input data are simplified to accept only atom's type and connectivities

  • Hückel 1.2 accepts neutral molecules and charged species with even or odd number of electrons

  • Hückel 1.2 plots MO energy level diagram with electron occupations. The diagram may be enlarged, customized, printed or saved as a JPEG or PNG image file

  • You may save Hückel 1.2 input data and the corresponding output (results) for any molecule in ASCII text files

AcuraHückel 1.2
Screen Shots
huckelscreen.jpg
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HMODiagram.jpg
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AcuraHückel 1.2 Price List
AcuraHückel 1 User  40.00  $ USD

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Price: $40.00 (€ 36.00)

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