Electron densityElectron density or electronic density is the measure of the probability of an electron being present at an infinitesimal element of space surrounding any given point. It is a scalar quantity depending upon three spatial variables and is typically denoted as either or . The density is determined, through definition, by the normalised -electron wavefunction which itself depends upon variables ( spatial and spin coordinates). Conversely, the density determines the wave function modulo up to a phase factor, providing the formal foundation of density functional theory.
Angular momentum diagrams (quantum mechanics)In quantum mechanics and its applications to quantum many-particle systems, notably quantum chemistry, angular momentum diagrams, or more accurately from a mathematical viewpoint angular momentum graphs, are a diagrammatic method for representing angular momentum quantum states of a quantum system allowing calculations to be done symbolically. More specifically, the arrows encode angular momentum states in bra–ket notation and include the abstract nature of the state, such as tensor products and transformation rules.
Hilbert spaceIn mathematics, Hilbert spaces (named after David Hilbert) allow the methods of linear algebra and calculus to be generalized from (finite-dimensional) Euclidean vector spaces to spaces that may be infinite-dimensional. Hilbert spaces arise naturally and frequently in mathematics and physics, typically as function spaces. Formally, a Hilbert space is a vector space equipped with an inner product that induces a distance function for which the space is a complete metric space.
Creation and annihilation operatorsCreation operators and annihilation operators are mathematical operators that have widespread applications in quantum mechanics, notably in the study of quantum harmonic oscillators and many-particle systems. An annihilation operator (usually denoted ) lowers the number of particles in a given state by one. A creation operator (usually denoted ) increases the number of particles in a given state by one, and it is the adjoint of the annihilation operator.
Chemical thermodynamicsChemical thermodynamics is the study of the interrelation of heat and work with chemical reactions or with physical changes of state within the confines of the laws of thermodynamics. Chemical thermodynamics involves not only laboratory measurements of various thermodynamic properties, but also the application of mathematical methods to the study of chemical questions and the spontaneity of processes. The structure of chemical thermodynamics is based on the first two laws of thermodynamics.
Self-adjoint operatorIn mathematics, a self-adjoint operator on an infinite-dimensional complex vector space V with inner product (equivalently, a Hermitian operator in the finite-dimensional case) is a linear map A (from V to itself) that is its own adjoint. If V is finite-dimensional with a given orthonormal basis, this is equivalent to the condition that the matrix of A is a Hermitian matrix, i.e., equal to its conjugate transpose A^∗. By the finite-dimensional spectral theorem, V has an orthonormal basis such that the matrix of A relative to this basis is a diagonal matrix with entries in the real numbers.
Orthonormal basisIn mathematics, particularly linear algebra, an orthonormal basis for an inner product space V with finite dimension is a basis for whose vectors are orthonormal, that is, they are all unit vectors and orthogonal to each other. For example, the standard basis for a Euclidean space is an orthonormal basis, where the relevant inner product is the dot product of vectors. The of the standard basis under a rotation or reflection (or any orthogonal transformation) is also orthonormal, and every orthonormal basis for arises in this fashion.
Nuclear structureUnderstanding the structure of the atomic nucleus is one of the central challenges in nuclear physics. Semi-empirical mass formula The liquid drop model is one of the first models of nuclear structure, proposed by Carl Friedrich von Weizsäcker in 1935. It describes the nucleus as a semiclassical fluid made up of neutrons and protons, with an internal repulsive electrostatic force proportional to the number of protons. The quantum mechanical nature of these particles appears via the Pauli exclusion principle, which states that no two nucleons of the same kind can be at the same state.
Particle number operatorIn quantum mechanics, for systems where the total number of particles may not be preserved, the number operator is the observable that counts the number of particles. The number operator acts on Fock space. Let be a Fock state, composed of single-particle states drawn from a basis of the underlying Hilbert space of the Fock space. Given the corresponding creation and annihilation operators and we define the number operator by and we have where is the number of particles in state . The above equality can be
Chemical propertyA chemical property is any of a material's properties that becomes evident during, or after, a chemical reaction; that is, any quality that can be established only by changing a substance's chemical identity. Simply speaking, chemical properties cannot be determined just by viewing or touching the substance; the substance's internal structure must be affected greatly for its chemical properties to be investigated. When a substance goes under a chemical reaction, the properties will change drastically, resulting in chemical change.
