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Molecular Orbitals and their Energies, Studied by the Semiempirical HAM Method [1985]
- 1
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The LCAO model
- 11
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Hartree-Fock total energy
- 17
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Density functional theory
- 36
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Total energy of molecules and atoms
- 47
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Atoms
- 76
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Molecules
- 87
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Solving the Schrödinger equation
- 103
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Ionization and photoelectron spectroscopy
- 142
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Excitation and UV spectroscopy
- 187
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Negative ions and electron affinities
- 219
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Studies of 1s electrons
- 235
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Shake up in PES and EA
- 272
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Total energy
- 277
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Dipole moments
- 280
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Chemical reactions