Wavefunction in the context of Electron density


Wavefunction in the context of Electron density

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⭐ Core Definition: Wavefunction

In quantum physics, a wave function (or wavefunction) is a mathematical description of the quantum state of an isolated quantum system. The most common symbols for a wave function are the Greek letters ψ and Ψ (lower-case and capital psi, respectively).

According to the superposition principle of quantum mechanics, wave functions can be added together and multiplied by complex numbers to form new wave functions and form a Hilbert space. The inner product of two wave functions is a measure of the overlap between the corresponding physical states and is used in the foundational probabilistic interpretation of quantum mechanics, the Born rule, relating transition probabilities to inner products. The Schrödinger equation determines how wave functions evolve over time, and a wave function behaves qualitatively like other waves, such as water waves or waves on a string, because the Schrödinger equation is mathematically a type of wave equation. This explains the name "wave function", and gives rise to wave–particle duality. However, whether the wave function in quantum mechanics describes a kind of physical phenomenon is still open to different interpretations, fundamentally differentiating it from classic mechanical waves.

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👉 Wavefunction in the context of Electron density

Electron density or electronic density is the measure of the probability of an electron being present at an infinitesimal element of space surrounding any given point. It is a scalar quantity depending upon three spatial variables and is typically denoted as either or . The density is determined, through definition, by the normalised -electron wavefunction which itself depends upon variables ( spatial and spin coordinates). Conversely, the density determines the wave function modulo up to a phase factor, providing the formal foundation of density functional theory.

According to quantum mechanics, due to the uncertainty principle on an atomic scale the exact location of an electron cannot be predicted, only the probability of its being at a given position; therefore electrons in atoms and molecules act as if they are "smeared out" in space. For one-electron systems, the electron density at any point is proportional to the square magnitude of the wavefunction.

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Wavefunction in the context of Chemical bond

A chemical bond is the association of atoms or ions to form molecules, crystals, and other structures. The bond may result from the electrostatic force between oppositely charged ions as in ionic bonds or through the sharing of electrons as in covalent bonds, or some combination of these effects. Chemical bonds are described as having different strengths: there are "strong bonds" or "primary bonds" such as covalent, ionic and metallic bonds, and "weak bonds" or "secondary bonds" such as dipole–dipole interactions, the London dispersion force, and hydrogen bonding.

Since opposite electric charges attract, the negatively charged electrons surrounding the nucleus and the positively charged protons within a nucleus attract each other. Electrons shared between two nuclei will be attracted to both of them. "Constructive quantum mechanical wavefunction interference" stabilizes the paired nuclei (see Theories of chemical bonding). Bonded nuclei maintain an optimal distance (the bond distance) balancing attractive and repulsive effects explained quantitatively by quantum theory.

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Wavefunction in the context of Born rule

The Born rule is a postulate of quantum mechanics that gives the probability that a measurement of a quantum system will yield a given result. In one commonly used application, it states that the probability density for finding a particle at a given position is proportional to the square of the amplitude of the system's wavefunction at that position. It was formulated and published by German physicist Max Born in July 1926.

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Wavefunction in the context of Sigma bond

In chemistry, sigma bonds (σ bonds) or sigma overlap are the strongest type of covalent chemical bond. They are formed by head-on overlapping between atomic orbitals along the internuclear axis. Sigma bonding is most simply defined for diatomic molecules using the language and tools of symmetry groups. In this formal approach, a σ-bond is symmetrical with respect to rotation about the bond axis. By this definition, common forms of sigma bonds are s+s, pz+pz, s+pz and dz+dz (where z is defined as the axis of the bond or the internuclear axis).Quantum theory also indicates that molecular orbitals (MO) of identical symmetry actually mix or hybridize. As a practical consequence of this mixing of diatomic molecules, the wavefunctions s+s and pz+pz molecular orbitals become blended. The extent of this mixing (or hybridization or blending) depends on the relative energies of the MOs of like symmetry.

For homodiatomics (homonuclear diatomic molecules), bonding σ orbitals have no nodal planes at which the wavefunction is zero, either between the bonded atoms or passing through the bonded atoms. The corresponding antibonding, or σ* orbital, is defined by the presence of one nodal plane between the two bonded atoms.

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Wavefunction in the context of Quantum harmonic oscillator

The quantum harmonic oscillator is the quantum-mechanical analog of the classical harmonic oscillator. Because an arbitrary smooth potential can usually be approximated as a harmonic potential at the vicinity of a stable equilibrium point, it is one of the most important model systems in quantum mechanics. Furthermore, it is one of the few quantum-mechanical systems for which an exact, analytical solution is known..

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Wavefunction in the context of Scalar boson

A scalar boson is a boson whose spin equals zero. A boson is a particle whose wave function is symmetric under particle exchange and therefore follows Bose–Einstein statistics. The spin–statistics theorem implies that all bosons have an integer-valued spin. Scalar bosons are the subset of bosons with zero-valued spin.

The name scalar boson arises from quantum field theory, which demands that fields of spin-zero particles transform like a scalar under Lorentz transformation (i.e. are Lorentz invariant).

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Wavefunction in the context of Density matrix

In quantum mechanics, a density matrix (or density operator) is a matrix used in calculating the probabilities of the outcomes of measurements performed on physical systems. It is a generalization of the state vectors or wavefunctions: while those can only represent pure states, density matrices can also represent mixed ensembles of states. These arise in quantum mechanics in two different situations:

  1. when the preparation of a system can randomly produce different pure states, and thus one must deal with the statistics of the ensemble of possible preparations; and
  2. when one wants to describe a physical system that is entangled with another, without describing their combined state. This case is typical for a system interacting with some environment (e.g. decoherence). In this case, the density matrix of an entangled system differs from that of an ensemble of pure states that, combined, would give the same statistical results upon measurement.

Density matrices are thus crucial tools in areas of quantum mechanics that deal with mixed states (not to be confused with superposed states), such as quantum statistical mechanics, open quantum systems and quantum information.

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Wavefunction in the context of Rydberg atom

A Rydberg atom is an excited atom with one or more electrons that have a very high principal quantum number, n. The higher the value of n, the farther the electron is from the nucleus, on average. Rydberg atoms have a number of peculiar properties including an exaggerated response to electric and magnetic fields, long decay periods and electron wavefunctions that approximate, under some conditions, classical orbits of electrons about the nuclei. The core electrons shield the outer electron from the electric field of the nucleus such that, from a distance, the electric potential looks identical to that experienced by the electron in a hydrogen atom.

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