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Avoided Crossing
In quantum physics and quantum chemistry, an avoided crossing (sometimes called intended crossing, ''non-crossing'' or anticrossing) is the phenomenon where two eigenvalues of an Hermitian matrix representing a quantum observable and depending on ''N'' continuous real parameters cannot become equal in value ("cross") except on a manifold of ''N''-2 dimensions. The phenomenon is also known as the von Neumann–Wigner theorem. In the case of a diatomic molecule (with one parameter, namely the bond length), this means that the eigenvalues cannot cross at all. In the case of a triatomic molecule, this means that the eigenvalues can coincide only at a single point (see conical intersection). This is particularly important in quantum chemistry. In the Born–Oppenheimer approximation, the electronic molecular Hamiltonian is diagonalized on a set of distinct molecular geometries (the obtained eigenvalues are the values of the adiabatic potential energy surfaces). The geometries for which ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Two-level System
In quantum mechanics, a two-state system (also known as a two-level system) is a quantum system that can exist in any quantum superposition of two independent (physically distinguishable) quantum states. The Hilbert space describing such a system is two-dimensional. Therefore, a complete basis spanning the space will consist of two independent states. Any two-state system can also be seen as a qubit. Two-state systems are the simplest quantum systems that are of interest, since the dynamics of a one-state system is trivial (as there are no other states the system can exist in). The mathematical framework required for the analysis of two-state systems is that of linear differential equations and linear algebra of two-dimensional spaces. As a result, the dynamics of a two-state system can be solved analytically without any approximation. The generic behavior of the system is that the wavefunction's amplitude oscillates between the two states. A very well known example of a two-st ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Surface (mathematics)
In mathematics, a surface is a mathematical model of the common concept of a surface. It is a generalization of a plane, but, unlike a plane, it may be curved; this is analogous to a curve generalizing a straight line. There are several more precise definitions, depending on the context and the mathematical tools that are used for the study. The simplest mathematical surfaces are planes and spheres in the Euclidean 3-space. The exact definition of a surface may depend on the context. Typically, in algebraic geometry, a surface may cross itself (and may have other singularities), while, in topology and differential geometry, it may not. A surface is a topological space of dimension two; this means that a moving point on a surface may move in two directions (it has two degrees of freedom). In other words, around almost every point, there is a ''coordinate patch'' on which a two-dimensional coordinate system is defined. For example, the surface of the Earth resembles (ideally) a ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Co-ordinates
In geometry, a coordinate system is a system that uses one or more numbers, or coordinates, to uniquely determine the position of the points or other geometric elements on a manifold such as Euclidean space. The order of the coordinates is significant, and they are sometimes identified by their position in an ordered tuple and sometimes by a letter, as in "the ''x''-coordinate". The coordinates are taken to be real numbers in elementary mathematics, but may be complex numbers or elements of a more abstract system such as a commutative ring. The use of a coordinate system allows problems in geometry to be translated into problems about numbers and ''vice versa''; this is the basis of analytic geometry. Common coordinate systems Number line The simplest example of a coordinate system is the identification of points on a line with real numbers using the ''number line''. In this system, an arbitrary point ''O'' (the ''origin'') is chosen on a given line. The coordinate of a poin ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Linear Subspace
In mathematics, and more specifically in linear algebra, a linear subspace, also known as a vector subspaceThe term ''linear subspace'' is sometimes used for referring to flats and affine subspaces. In the case of vector spaces over the reals, linear subspaces, flats, and affine subspaces are also called ''linear manifolds'' for emphasizing that there are also manifolds. is a vector space that is a subset of some larger vector space. A linear subspace is usually simply called a ''subspace'' when the context serves to distinguish it from other types of subspaces. Definition If ''V'' is a vector space over a field ''K'' and if ''W'' is a subset of ''V'', then ''W'' is a linear subspace of ''V'' if under the operations of ''V'', ''W'' is a vector space over ''K''. Equivalently, a nonempty subset ''W'' is a subspace of ''V'' if, whenever are elements of ''W'' and are elements of ''K'', it follows that is in ''W''. As a corollary, all vector spaces are equipped with at least two ( ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Benzene Delocalization
Benzene is an organic chemical compound with the molecular formula C6H6. The benzene molecule is composed of six carbon atoms joined in a planar ring with one hydrogen atom attached to each. Because it contains only carbon and hydrogen atoms, benzene is classed as a hydrocarbon. Benzene is a natural constituent of petroleum and is one of the elementary petrochemicals. Due to the cyclic continuous pi bonds between the carbon atoms, benzene is classed as an aromatic hydrocarbon. Benzene is a colorless and highly flammable liquid with a sweet smell, and is partially responsible for the aroma of gasoline. It is used primarily as a precursor to the manufacture of chemicals with more complex structure, such as ethylbenzene and cumene, of which billions of kilograms are produced annually. Although benzene is a major industrial chemical, it finds limited use in consumer items because of its toxicity. History Discovery The word "''benzene''" derives from "''gum benzoin''" (benzoin res ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Benzene
Benzene is an organic chemical compound with the molecular formula C6H6. The benzene molecule is composed of six carbon atoms joined in a planar ring with one hydrogen atom attached to each. Because it contains only carbon and hydrogen atoms, benzene is classed as a hydrocarbon. Benzene is a natural constituent of petroleum and is one of the elementary petrochemicals. Due to the cyclic continuous pi bonds between the carbon atoms, benzene is classed as an aromatic hydrocarbon. Benzene is a colorless and highly flammable liquid with a sweet smell, and is partially responsible for the aroma of gasoline. It is used primarily as a precursor to the manufacture of chemicals with more complex structure, such as ethylbenzene and cumene, of which billions of kilograms are produced annually. Although benzene is a major industrial chemical, it finds limited use in consumer items because of its toxicity. History Discovery The word "''benzene''" derives from "''gum benzoin''" (benzoin res ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Resonance (chemistry)
In chemistry, resonance, also called mesomerism, is a way of describing bonding in certain molecules or polyatomic ions by the combination of several contributing structures (or ''forms'', also variously known as ''resonance structures'' or ''canonical structures'') into a resonance hybrid (or ''hybrid structure'') in valence bond theory. It has particular value for analyzing delocalized electrons where the bonding cannot be expressed by one single Lewis structure. Overview Under the framework of valence bond theory, resonance is an extension of the idea that the bonding in a chemical species can be described by a Lewis structure. For many chemical species, a single Lewis structure, consisting of atoms obeying the octet rule, possibly bearing formal charges, and connected by bonds of positive integer order, is sufficient for describing the chemical bonding and rationalizing experimentally determined molecular properties like bond lengths, angles, and dipole moment. Howev ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Energy Minimization
In the field of computational chemistry, energy minimization (also called energy optimization, geometry minimization, or geometry optimization) is the process of finding an arrangement in space of a collection of atoms where, according to some computational model of chemical bonding, the net inter-atomic force on each atom is acceptably close to zero and the position on the potential energy surface (PES) is a stationary point (described later). The collection of atoms might be a single molecule, an ion, a condensed phase, a transition state or even a collection of any of these. The computational model of chemical bonding might, for example, be quantum mechanics. As an example, when optimizing the geometry of a water molecule, one aims to obtain the hydrogen-oxygen bond lengths and the hydrogen-oxygen-hydrogen bond angle which minimize the forces that would otherwise be pulling atoms together or pushing them apart. The motivation for performing a geometry optimization is the physic ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Degeneracy (quantum Mechanics)
In quantum mechanics, an energy level is degenerate if it corresponds to two or more different measurable states of a quantum system. Conversely, two or more different states of a quantum mechanical system are said to be degenerate if they give the same value of energy upon measurement. The number of different states corresponding to a particular energy level is known as the degree of degeneracy of the level. It is represented mathematically by the Hamiltonian for the system having more than one linearly independent eigenstate with the same energy eigenvalue. When this is the case, energy alone is not enough to characterize what state the system is in, and other quantum numbers are needed to characterize the exact state when distinction is desired. In classical mechanics, this can be understood in terms of different possible trajectories corresponding to the same energy. Degeneracy plays a fundamental role in quantum statistical mechanics. For an -particle system in three dime ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
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