|
Born–Huang Approximation
The Born–Huang approximation (named after Max Born and Huang Kun) is an approximation closely related to the Born–Oppenheimer approximation. It takes into account diagonal nonadiabatic effects in the electronic Hamiltonian (quantum mechanics), Hamiltonian better than the Born–Oppenheimer approximation. Despite the addition of correction terms, the electronic states remain uncoupled under the Born–Huang approximation, making it an adiabatic approximation. Shape The Born–Huang approximation asserts that the representation matrix of nuclear kinetic energy operator in the basis of Born–Oppenheimer electronic wavefunctions is diagonal: : \langle\chi_(\mathbf; \mathbf) , T_\mathrm , \chi_k(\mathbf; \mathbf)\rangle_ = \mathcal_\mathrm(\mathbf)\delta_. Consequences The Born–Huang approximation loosens the Born–Oppenheimer approximation by including some electronic matrix elements, while at the same time maintains its diagonal structure in the nuclear equatio ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Max Born
Max Born (; 11 December 1882 – 5 January 1970) was a German physicist and mathematician who was instrumental in the development of quantum mechanics. He also made contributions to solid-state physics and optics and supervised the work of a number of notable physicists in the 1920s and 1930s. Born won the 1954 Nobel Prize in Physics for his "fundamental research in quantum mechanics, especially in the statistical interpretation of the wave function". Born entered the University of Göttingen in 1904, where he met the three renowned mathematicians Felix Klein, David Hilbert, and Hermann Minkowski. He wrote his PhD thesis on the subject of "Stability of Elastica in a Plane and Space", winning the university's Philosophy Faculty Prize. In 1905, he began researching special relativity with Minkowski, and subsequently wrote his habilitation thesis on the Thomson model of the atom. A chance meeting with Fritz Haber in Berlin in 1918 led to discussion of how an ionic compound is ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Huang Kun
Huang Kun (; September 2, 1919 – July 6, 2005) was a Chinese physicist and an academician of the Chinese Academy of Sciences. He was awarded the State Preeminent Science and Technology Award (the highest science award in China) by President Jiang Zemin in 2001. Born in Beijing, China, in 1919, Huang graduated from Yenching University with a degree in physics. In 1948, he earned his PhD from the H. H. Wills Physics Lab of Bristol University in England and continued his postdoctoral studies at Liverpool University, where he coauthored the book ''Dynamical Theory of Crystal Lattices'' with Max Born between 1949 and 1951. In 1951, Huang returned to China to teach, and became a professor of physics at Peking University. In 1955, he became a founding member of the Chinese Academy of Sciences (CAS). After his retirement in 1983, Huang remained active in the research of semiconductors and was selected as the chairman of the Chinese Society of Physics between 1987 and 1991. He served a ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Born–Oppenheimer Approximation
In quantum chemistry and molecular physics, the Born–Oppenheimer (BO) approximation is the best-known mathematical approximation in molecular dynamics. Specifically, it is the assumption that the wave functions of atomic nuclei and electrons in a molecule can be treated separately, based on the fact that the nuclei are much heavier than the electrons. Due to the larger relative mass of a nucleus compared to an electron, the coordinates of the nuclei in a system are approximated as fixed, while the coordinates of the electrons are dynamic. The approach is named after Max Born and J. Robert Oppenheimer who proposed it in 1927, in the early period of quantum mechanics. The approximation is widely used in quantum chemistry to speed up the computation of molecular wavefunctions and other properties for large molecules. There are cases where the assumption of separable motion no longer holds, which make the approximation lose validity (it is said to "break down"), but even then ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Hamiltonian (quantum Mechanics)
Hamiltonian may refer to: * Hamiltonian mechanics, a function that represents the total energy of a system * Hamiltonian (quantum mechanics), an operator corresponding to the total energy of that system ** Dyall Hamiltonian, a modified Hamiltonian with two-electron nature ** Molecular Hamiltonian, the Hamiltonian operator representing the energy of the electrons and nuclei in a molecule * Hamiltonian (control theory), a function used to solve a problem of optimal control for a dynamical system * Hamiltonian path, a path in a graph that visits each vertex exactly once * Hamiltonian group, a non-abelian group the subgroups of which are all normal * Hamiltonian economic program, the economic policies advocated by Alexander Hamilton, the first United States Secretary of the Treasury See also * Alexander Hamilton (1755 or 1757–1804), American statesman and one of the Founding Fathers of the US * Hamilton (other) Hamilton may refer to: People * Hamilton (name), a common ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Electronic State
A quantum mechanical system or particle that is bound—that is, confined spatially—can only take on certain discrete values of energy, called energy levels. This contrasts with classical particles, which can have any amount of energy. The term is commonly used for the energy levels of the electrons in atoms, ions, or molecules, which are bound by the electric field of the nucleus, but can also refer to energy levels of nuclei or vibrational or rotational energy levels in molecules. The energy spectrum of a system with such discrete energy levels is said to be quantized. In chemistry and atomic physics, an electron shell, or principal energy level, may be thought of as the orbit of one or more electrons around an atom's nucleus. The closest shell to the nucleus is called the " shell" (also called "K shell"), followed by the " shell" (or "L shell"), then the " shell" (or "M shell"), and so on farther and farther from the nucleus. The shells correspond with the principal quant ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Potential Energy Surface
A potential energy surface (PES) describes the energy of a system, especially a collection of atoms, in terms of certain parameters, normally the positions of the atoms. The surface might define the energy as a function of one or more coordinates; if there is only one coordinate, the surface is called a ''potential energy curve'' or energy profile. An example is the Morse/Long-range potential. It is helpful to use the analogy of a landscape: for a system with two degrees of freedom (e.g. two bond lengths), the value of the energy (analogy: the height of the land) is a function of two bond lengths (analogy: the coordinates of the position on the ground). The PES concept finds application in fields such as chemistry and physics, especially in the theoretical sub-branches of these subjects. It can be used to theoretically explore properties of structures composed of atoms, for example, finding the minimum energy shape of a molecule or computing the rates of a chemical reaction. ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Vibronic Coupling
Vibronic coupling (also called nonadiabatic coupling or derivative coupling) in a molecule involves the interaction between electronic and nuclear vibrational motion. The term "vibronic" originates from the combination of the terms "vibrational" and "electronic", denoting the idea that in a molecule, vibrational and electronic interactions are interrelated and influence each other. The magnitude of vibronic coupling reflects the degree of such interrelation. In theoretical chemistry, the vibronic coupling is neglected within the Born–Oppenheimer approximation. Vibronic couplings are crucial to the understanding of nonadiabatic processes, especially near points of conical intersections. The direct calculation of vibronic couplings is not common due to difficulties associated with its evaluation. Definition Vibronic coupling describes the mixing of different electronic states as a result of small vibrations. : \mathbf_\equiv\langle\,\chi_(\mathbf;\mathbf)\,, \, \hat_\ma ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Born–Oppenheimer Approximation
In quantum chemistry and molecular physics, the Born–Oppenheimer (BO) approximation is the best-known mathematical approximation in molecular dynamics. Specifically, it is the assumption that the wave functions of atomic nuclei and electrons in a molecule can be treated separately, based on the fact that the nuclei are much heavier than the electrons. Due to the larger relative mass of a nucleus compared to an electron, the coordinates of the nuclei in a system are approximated as fixed, while the coordinates of the electrons are dynamic. The approach is named after Max Born and J. Robert Oppenheimer who proposed it in 1927, in the early period of quantum mechanics. The approximation is widely used in quantum chemistry to speed up the computation of molecular wavefunctions and other properties for large molecules. There are cases where the assumption of separable motion no longer holds, which make the approximation lose validity (it is said to "break down"), but even then t ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Quantum Chemistry
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 Molecule, molecules, Material, materials, and solutions at the atomic level. These calculations include systematically applied approximations intended to make calculations computationally feasible while still capturing as much information about important contributions to the computed Wave function, wave functions as well as to observable properties such as structures, spectra, and thermodynamic properties. Quantum chemistry is also concerned with the computation of quantum effects on molecular dynamics and chemical kinetics. Chemists rely heavily on spectroscopy through which information regarding the Quantization (physics), quantization of energy on a molecular scale can be obtained. Common metho ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Approximations
An approximation is anything that is intentionally similar but not exactly equal to something else. Etymology and usage The word ''approximation'' is derived from Latin ''approximatus'', from ''proximus'' meaning ''very near'' and the prefix ''ad-'' (''ad-'' before ''p'' becomes ap- by assimilation) meaning ''to''. Words like ''approximate'', ''approximately'' and ''approximation'' are used especially in technical or scientific contexts. In everyday English, words such as ''roughly'' or ''around'' are used with a similar meaning. It is often found abbreviated as ''approx.'' The term can be applied to various properties (e.g., value, quantity, image, description) that are nearly, but not exactly correct; similar, but not exactly the same (e.g., the approximate time was 10 o'clock). Although approximation is most often applied to numbers, it is also frequently applied to such things as mathematical functions, shapes, and physical laws. In science, approximation can refer to u ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
