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Electronegativity Formula:
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Electronegativity (EN) is a chemical property that describes an atom's ability to attract electrons towards itself in a chemical bond. The quantum mechanical approach calculates EN as the average of HOMO (Highest Occupied Molecular Orbital) and LUMO (Lowest Unoccupied Molecular Orbital) energies.
The calculator uses the quantum electronegativity formula:
Where:
Explanation: This formula provides a quantum mechanical definition of electronegativity as the midpoint between an atom's ability to donate electrons (HOMO) and accept electrons (LUMO).
Details: Electronegativity is crucial for predicting chemical reactivity, bond polarity, and molecular properties. It helps explain trends in the periodic table and is fundamental in molecular modeling.
Tips: Enter both HOMO and LUMO energies in electron volts (eV). The values can be positive or negative depending on the reference system used in your quantum calculations.
Q1: What units should I use for HOMO and LUMO energies?
A: The calculator expects energies in electron volts (eV), which is the standard unit in quantum chemistry calculations.
Q2: How does this EN compare to Pauling or Mulliken scales?
A: This quantum mechanical definition correlates well with traditional scales but provides a more fundamental theoretical basis.
Q3: Can I use Hartree atomic units instead of eV?
A: No, you must convert Hartree units to eV (1 Hartree ≈ 27.2114 eV) before using this calculator.
Q4: What's the typical range for EN values?
A: EN values typically range from 0 to 4 on the Pauling scale, but this quantum definition may produce different absolute values while maintaining relative trends.
Q5: Can I use this for molecules as well as atoms?
A: Yes, this approach works for both atomic and molecular systems, providing molecular electronegativity when using molecular orbital energies.