4. Quantum mechanics
Quantum chemistry techniques will enable us to evaluate a number of molecular properties. These will be used as descriptors for the QSPR-MLR approach.
4.1 Schrödinger equation
Chemists design, transform and study molecules they can't see. They must therefore continually seek to improve their atomic and molecular models. A decisive turning point in the history of chemistry was undoubtedly the advent of quantum mechanics, adapted to the behavior of elementary particles. In quantum mechanics, the electron is described by a wave function, noted Ψ, whose value depends on the coordinates (x, y, z ) of the point in space under consideration. The square of the modulus of the wave function |Ψ (x, y, z )| 2 represents the...
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Quantum mechanics
Estimation of critical parameters
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