Computational chemistry and Electron configuration

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Difference between Computational chemistry and Electron configuration

Computational chemistry vs. Electron configuration

Computational chemistry is a branch of chemistry that uses computer simulation to assist in solving chemical problems. In atomic physics and quantum chemistry, the electron configuration is the distribution of electrons of an atom or molecule (or other physical structure) in atomic or molecular orbitals.

Atom

An atom is the smallest constituent unit of ordinary matter that has the properties of a chemical element.

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Basis set (chemistry)

A basis set in theoretical and computational chemistry is a set of functions (called basis functions) that is used to represent the electronic wave function in the Hartree–Fock method or density-functional theory in order to turn the partial differential equations of the model into algebraic equations suitable for efficient implementation on a computer.

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Born–Oppenheimer approximation

In quantum chemistry and molecular physics, the Born–Oppenheimer (BO) approximation is the assumption that the motion of atomic nuclei and electrons in a molecule can be separated.

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Density functional theory

Density functional theory (DFT) is a computational quantum mechanical modelling method used in physics, chemistry and materials science to investigate the electronic structure (principally the ground state) of many-body systems, in particular atoms, molecules, and the condensed phases.

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Electron

The electron is a subatomic particle, symbol or, whose electric charge is negative one elementary charge.

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Electronic band structure

In solid-state physics, the electronic band structure (or simply band structure) of a solid describes the range of energies that an electron within the solid may have (called energy bands, allowed bands, or simply bands) and ranges of energy that it may not have (called band gaps or forbidden bands).

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Electronic correlation

Electronic correlation is the interaction between electrons in the electronic structure of a quantum system.

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Hartree–Fock method

In computational physics and chemistry, the Hartree–Fock (HF) method is a method of approximation for the determination of the wave function and the energy of a quantum many-body system in a stationary state.

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Linear combination of atomic orbitals

A linear combination of atomic orbitals or LCAO is a quantum superposition of atomic orbitals and a technique for calculating molecular orbitals in quantum chemistry.

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Molecular orbital theory

In chemistry, molecular orbital (MO) theory is a method for determining molecular structure in which electrons are not assigned to individual bonds between atoms, but are treated as moving under the influence of the nuclei in the whole molecule.

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Molecule

A molecule is an electrically neutral group of two or more atoms held together by chemical bonds.

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Quantum chemistry

Quantum chemistry is a branch of chemistry whose primary focus is the application of quantum mechanics in physical models and experiments of chemical systems.

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Quantum mechanics

Quantum mechanics (QM; also known as quantum physics, quantum theory, the wave mechanical model, or matrix mechanics), including quantum field theory, is a fundamental theory in physics which describes nature at the smallest scales of energy levels of atoms and subatomic particles.

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Schrödinger equation

In quantum mechanics, the Schrödinger equation is a mathematical equation that describes the changes over time of a physical system in which quantum effects, such as wave–particle duality, are significant.

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Vibronic coupling

Vibronic coupling (also called nonadiabatic coupling or derivative coupling) in a molecule involves the interaction between electronic and nuclear vibrational motion.

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