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Hartree
The hartree (symbol: ''E''h or Ha), also known as the Hartree energy, is the unit of energy in the Hartree atomic units system, named after the British physicist Douglas Hartree. Its CODATA recommended value is = The hartree energy is approximately the electric potential energy of the hydrogen atom in its ground state and, by the virial theorem, approximately twice its ionization energy; the relationships are not exact because of the finite mass of the nucleus of the hydrogen atom and relativistic corrections. The hartree is usually used as a unit of energy in atomic physics and computational chemistry: for experimental measurements at the atomic scale, the electronvolt (eV) or the reciprocal centimetre (cm−1) are much more widely used. Other relationships :E_\mathrm = = m_\mathrm\left(\frac\right)^2 = m_\mathrm c^2 \alpha^2 = ::= 2 Ry = 2 ''R''∞''hc'' ::≜ ::≜ ::≜ ::≜ ::≜ ::≜ ::≜ ::≜ where: *''ħ'' is the reduced Planck consta ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Douglas Hartree
Douglas Rayner Hartree (27 March 1897 – 12 February 1958) was an English mathematician and physicist most famous for the development of numerical analysis and its application to the Hartree–Fock equations of atomic physics and the construction of a differential analyser using Meccano. Early life and education Douglas Hartree was born in Cambridge, England. His father, William, was a lecturer in engineering at the University of Cambridge and his mother, Eva Rayner, was president of the National Council of Women of Great Britain and first woman to be mayor of the city of Cambridge. One of his great-grandfathers was Samuel Smiles; another was the marine engineer William Hartree, partner of John Penn. Douglas Hartree was the oldest of three sons that survived infancy. A brother and sister died in infancy when he was still a child, but his two brothers would later also die. Hartree's 7-year-old brother John Edwin died when Hartree was 17, and Hartree's 22-year-old b ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Computational Chemistry
Computational chemistry is a branch of chemistry that uses computer simulation to assist in solving chemical problems. It uses methods of theoretical chemistry, incorporated into computer programs, to calculate the structures and properties of molecules, groups of molecules, and solids. It is essential because, apart from relatively recent results concerning the hydrogen molecular ion ( dihydrogen cation, see references therein for more details), the quantum many-body problem cannot be solved analytically, much less in closed form. While computational results normally complement the information obtained by chemical experiments, it can in some cases predict hitherto unobserved chemical phenomena. It is widely used in the design of new drugs and materials. Examples of such properties are structure (i.e., the expected positions of the constituent atoms), absolute and relative (interaction) energies, electronic charge density distributions, dipoles and higher multipole moments ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Hartree Atomic Units
The Hartree atomic units are a system of natural units of measurement which is especially convenient for atomic physics and computational chemistry calculations. They are named after the physicist Douglas Hartree. By definition, the following four fundamental physical constants may each be expressed as the numeric value 1 multiplied by a coherent unit of this system: * Reduced Planck constant: \hbar, also known as the atomic unit of action * Elementary charge: e, also known as the atomic unit of charge * Bohr radius: a_0, also known as the atomic unit of length * Electron mass: m_\text, also known as the atomic unit of mass Atomic units are often abbreviated "a.u." or "au", not to be confused with the same abbreviation used also for astronomical units, arbitrary units, and absorbance units in other contexts. Defining constants Each unit in this system can be expressed as a product of powers of four physical constants without a multiplying constant. This makes it a coherent ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Fine-structure Constant
In physics, the fine-structure constant, also known as the Sommerfeld constant, commonly denoted by (the Greek letter ''alpha''), is a fundamental physical constant which quantifies the strength of the electromagnetic interaction between elementary charged particles. It is a dimensionless quantity, independent of the system of units used, which is related to the strength of the coupling of an elementary charge ''e'' with the electromagnetic field, by the formula . Its numerical value is approximately , with a relative uncertainty of The constant was named by Arnold Sommerfeld, who introduced it in 1916 Equation 12a, ''"rund 7·" (about ...)'' when extending the Bohr model of the atom. quantified the gap in the fine structure of the spectral lines of the hydrogen atom, which had been measured precisely by Michelson and Morley in 1887. Definition In terms of other fundamental physical constants, may be defined as: \alpha = \frac = \frac , where * is the elementary c ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Atomic Physics
Atomic physics is the field of physics that studies atoms as an isolated system of electrons and an atomic nucleus. Atomic physics typically refers to the study of atomic structure and the interaction between atoms. It is primarily concerned with the way in which electrons are arranged around the nucleus and the processes by which these arrangements change. This comprises ions, neutral atoms and, unless otherwise stated, it can be assumed that the term ''atom'' includes ions. The term ''atomic physics'' can be associated with nuclear power and nuclear weapons, due to the synonymous use of ''atomic'' and ''nuclear'' in standard English. Physicists distinguish between atomic physics—which deals with the atom as a system consisting of a nucleus and electrons—and nuclear physics, which studies nuclear reactions and special properties of atomic nuclei. As with many scientific fields, strict delineation can be highly contrived and atomic physics is often considered in the wider ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Gaussian Units
Gaussian units constitute a metric system of physical units. This system is the most common of the several electromagnetic unit systems based on cgs (centimetre–gram–second) units. It is also called the Gaussian unit system, Gaussian-cgs units, or often just cgs units. The term "cgs units" is ambiguous and therefore to be avoided if possible: there are several variants of cgs with conflicting definitions of electromagnetic quantities and units. SI units predominate in most fields, and continue to increase in popularity at the expense of Gaussian units. Alternative unit systems also exist. Conversions between quantities in Gaussian and SI units are direct unit conversions, because the quantities themselves are defined differently in each system. This means that the equations expressing physical laws of electromagnetism—such as Maxwell's—will change depending on the system of units employed. As an example, quantities that are dimensionless in one system may have dimension ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Bohr Radius
The Bohr radius (''a''0) is a physical constant, approximately equal to the most probable distance between the nucleus and the electron in a hydrogen atom in its ground state. It is named after Niels Bohr, due to its role in the Bohr model of an atom. Its value is The number in parenthesis denotes the uncertainty of the last digits. Definition and value The Bohr radius is defined as a_0 = \frac = \frac = \frac , where * \varepsilon_0 is the permittivity of free space, * \hbar is the reduced Planck constant, * m_ is the mass of an electron, * e is the elementary charge, * c is the speed of light in vacuum, and * \alpha is the fine-structure constant. The CODATA value of the Bohr radius (in SI units) is History In the Bohr model for atomic structure, put forward by Niels Bohr in 1913, electrons orbit a central nucleus under electrostatic attraction. The original derivation posited that electrons have orbital angular momentum in integer multiples of the reduced Planck ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Units Of Energy
Energy is defined via work, so the SI unit of energy is the same as the unit of work – the joule (J), named in honour of James Prescott Joule and his experiments on the mechanical equivalent of heat. In slightly more fundamental terms, is equal to 1 newton metre and, in terms of SI base units :1\ \mathrm = 1\ \mathrm \left( \frac \right ) ^ 2 = 1\ \frac An energy unit that is used in atomic physics, particle physics and high energy physics is the electronvolt (eV). One eV is equivalent to . In spectroscopy the unit cm−1 ≈ is used to represent energy since energy is inversely proportional to wavelength from the equation E = h \nu = h c/\lambda . In discussions of energy production and consumption, the units barrel of oil equivalent and ton of oil equivalent are often used. British imperial / US customary units The British imperial units and U.S. customary units for both energy and work include the foot-pound force (1.3558 J), the British ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Ground State
The ground state of a quantum-mechanical system is its stationary state of lowest energy; the energy of the ground state is known as the zero-point energy of the system. An excited state is any state with energy greater than the ground state. In quantum field theory, the ground state is usually called the vacuum state or the vacuum. If more than one ground state exists, they are said to be degenerate. Many systems have degenerate ground states. Degeneracy occurs whenever there exists a unitary operator that acts non-trivially on a ground state and commutes with the Hamiltonian of the system. According to the third law of thermodynamics, a system at absolute zero temperature exists in its ground state; thus, its entropy is determined by the degeneracy of the ground state. Many systems, such as a perfect crystal lattice, have a unique ground state and therefore have zero entropy at absolute zero. It is also possible for the highest excited state to have absolute zero te ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Electron
The electron (, or in nuclear reactions) is a subatomic particle with a negative one elementary electric charge. Electrons belong to the first generation of the lepton particle family, and are generally thought to be elementary particles because they have no known components or substructure. The electron's mass is approximately 1/1836 that of the proton. Quantum mechanical properties of the electron include an intrinsic angular momentum ( spin) of a half-integer value, expressed in units of the reduced Planck constant, . Being fermions, no two electrons can occupy the same quantum state, per the Pauli exclusion principle. Like all elementary particles, electrons exhibit properties of both particles and waves: They can collide with other particles and can be diffracted like light. The wave properties of electrons are easier to observe with experiments than those of other particles like neutrons and protons because electrons have a lower mass and hence a longer ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Millielectronvolt
In physics, an electronvolt (symbol eV, also written electron-volt and electron volt) is the measure of an amount of kinetic energy gained by a single electron accelerating from rest through an electric potential difference of one volt in vacuum. When used as a unit of energy, the numerical value of 1 eV in joules (symbol J) is equivalent to the numerical value of the charge of an electron in coulombs (symbol C). Under the 2019 redefinition of the SI base units, this sets 1 eV equal to the exact value Historically, the electronvolt was devised as a standard unit of measure through its usefulness in electrostatic particle accelerator sciences, because a particle with electric charge ''q'' gains an energy after passing through a voltage of ''V.'' Since ''q'' must be an integer multiple of the elementary charge ''e'' for any isolated particle, the gained energy in units of electronvolts conveniently equals that integer times the voltage. It is a common unit of energy within p ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
CODATA
The Committee on Data of the International Science Council (CODATA) was established in 1966 as the Committee on Data for Science and Technology, originally part of the International Council of Scientific Unions, now part of the International Science Council (ISC). CODATA exists to promote global collaboration to advance open science and to improve the availability and usability of data for all areas of research. CODATA supports the principle that data produced by research and susceptible to be used for research should be as open as possible and as closed as necessary. CODATA works also to advance the interoperability and the usability of such data: research data should be FAIR (findable, accessible, interoperable and reusable). By promoting the policy, technological and cultural changes that are essential to promote open science, CODATA helps advance ISC's vision and mission of advancing science as a global public good. The CODATA Strategic Plan 2015 and Prospectus of Stra ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
