Abstract
Inadequate descriptions of atoms and molecules by the methods of classical physics led researchers to propose new ways to describe physical reality, giving birth to a totally new science, quantum mechanics. The methods of quantum mechanics are based on the introduction of a wave function, whose physical meaning is related to the probability of finding a certain particle, at a certain time in a volume element, positioned between x and x + dx in the x = direction, between y and y + dy in the y = direction, and between z and z + dz in the z = direction at certain time t. This wave function Ψ satisfies the Schrödinger equation,
or for short, HΨ = EΨ, where H, the Hamiltonian operator, is defined by the expression
h is Planck’s constant; ∇2 is the sum of the partial second derivatives with respect to x, y, and z; m is the mass of the particle; and V is the potential energy of the system. The Hamiltonian H represents the quantum equivalent of the sum of the kinetic energy and potential energy, with V being the potential energy operator and \( \frac{{ - {\hbar ^2}}}{{2m}}{\nabla ^2} \) the kinetic energy operator. Finally, E is the total energy of the system and is a number, not an operator.
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References
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Sapse, AM. (2000). Theoretical Background. In: Molecular Orbital Calculations for Amino Acids and Peptides. Birkhäuser, Boston, MA. https://doi.org/10.1007/978-1-4612-1354-3_1
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DOI: https://doi.org/10.1007/978-1-4612-1354-3_1
Publisher Name: Birkhäuser, Boston, MA
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