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Relativistic quantum chemistry combines relativistic mechanics with quantum chemistry to calculate elemental properties and structure, especially for the heavier elements of the periodic table. A prominent example is an explanation for the color of gold: due to relativistic effects, it is not silvery like most other metals. [1]
Relativistic quantum mechanics (RQM) is quantum mechanics applied with special relativity. Although the earlier formulations, like the Schrödinger picture and Heisenberg picture were originally formulated in a non-relativistic background, a few of them (e.g. the Dirac or path-integral formalism) also work with special relativity.
Dirac is one of the most successful general-purpose quantum chemistry packages that provides accurate description of relativistic effects in molecules, using the Dirac equation as its starting point. [1] The program is available in source code form, at no cost, to the academic community.
His most significant contributions were in the following fields: relativistic quantum chemistry, coupled cluster methods, theoretical calculation of NMR chemical shifts, explicitly correlated wavefunctions. He was a member of the International Academy of Quantum Molecular Science.
In relativistic quantum chemistry, relativistic mass is used to explain electron orbital contraction in heavy elements. [7] [8] The notion of mass as a property of an object from Newtonian mechanics does not bear a precise relationship to the concept in relativity. [9]
Quantum chemistry, also called molecular quantum mechanics, is a branch of physical chemistry focused on the application of quantum mechanics to chemical systems, particularly towards the quantum-mechanical calculation of electronic contributions to physical and chemical properties of molecules, materials, and solutions at the atomic level. [1]
Quantum mechanics is a fundamental theory that describes the behavior of nature at and below the scale of atoms. [2]: 1.1 It is the foundation of all quantum physics, which includes quantum chemistry, quantum field theory, quantum technology, and quantum information science. Quantum mechanics can describe many systems that classical physics cannot.
Defining equation (physical chemistry) List of electromagnetism equations; List of equations in classical mechanics; List of equations in fluid mechanics; List of equations in gravitation; List of equations in nuclear and particle physics; List of equations in wave theory; List of photonics equations; List of relativistic equations