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Hellmann–Feynman Theorem
In quantum mechanics, the Hellmann–Feynman theorem relates the derivative of the total energy with respect to a parameter, to the expectation value of the derivative of the Hamiltonian with respect to that same parameter. According to the theorem, once the spatial distribution of the electrons has been determined by solving the Schrödinger equation, all the forces in the system can be calculated using classical electrostatics. The theorem has been proven independently by many authors, including Paul Güttinger (1932), Wolfgang Pauli (1933), Hans Hellmann (1937) and Richard Feynman (1939). The theorem states where *\hat_ is a Hamiltonian operator depending upon a continuous parameter \lambda\,, *, \psi_\lambda\rangle, is an eigen-state (eigenfunction) of the Hamiltonian, depending implicitly upon \lambda, *E_\, is the energy (eigenvalue) of the state , \psi_\lambda\rangle, i.e. \hat_, \psi_\lambda\rangle = E_, \psi_\lambda\rangle. Proof This proof of the Hellmann–Feynma ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
What Wikipedia Is Not
Wikipedia is a free online encyclopedia. The amount of information on Wikipedia is practically unlimited, but Wikipedia does not aim to contain all knowledge. What to exclude is determined by an online community committed to building a high-quality encyclopedia. These exclusions are summarized as . Style and format Wikipedia is not a paper encyclopedia Wikipedia is not a paper encyclopedia, but a digital encyclopedia project. Other than verifiability and the other points presented on this page, there is no practical limit to the number of topics Wikipedia can cover, or the total amount of content. However, there is an important distinction between what be done, and what be done, which is covered under below. Consequently, this policy is not a free pass for inclusion: articles must abide by the appropriate content policies, particularly those covered in the five pillars. Keeping articles to a reasonable size is important for Wikipedia's accessibility, especially for r ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Bra–ket Notation
In quantum mechanics, bra–ket notation, or Dirac notation, is used ubiquitously to denote quantum states. The notation uses angle brackets, and , and a vertical bar , to construct "bras" and "kets". A ket is of the form , v \rangle. Mathematically it denotes a vector, \boldsymbol v, in an abstract (complex) vector space V, and physically it represents a state of some quantum system. A bra is of the form \langle f, . Mathematically it denotes a linear form f:V \to \Complex, i.e. a linear map that maps each vector in V to a number in the complex plane \Complex. Letting the linear functional \langle f, act on a vector , v\rangle is written as \langle f , v\rangle \in \Complex. Assume that on V there exists an inner product (\cdot,\cdot) with antilinear first argument, which makes V an inner product space. Then with this inner product each vector \boldsymbol \phi \equiv , \phi\rangle can be identified with a corresponding linear form, by placing the vector in the anti-line ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Intermolecular Forces
An intermolecular force (IMF) (or secondary force) is the force that mediates interaction between molecules, including the electromagnetic forces of attraction or repulsion which act between atoms and other types of neighbouring particles, e.g. atoms or ions. Intermolecular forces are weak relative to intramolecular forces – the forces which hold a molecule together. For example, the covalent bond, involving sharing electron pairs between atoms, is much stronger than the forces present between neighboring molecules. Both sets of forces are essential parts of force fields frequently used in molecular mechanics. The investigation of intermolecular forces starts from macroscopic observations which indicate the existence and action of forces at a molecular level. These observations include non-ideal-gas thermodynamic behavior reflected by virial coefficients, vapor pressure, viscosity, superficial tension, and absorption data. The first reference to the nature of microscopic for ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Van Der Waals Force
In molecular physics, the van der Waals force is a distance-dependent interaction between atoms or molecules. Unlike ionic or covalent bonds, these attractions do not result from a chemical electronic bond; they are comparatively weak and therefore more susceptible to disturbance. The van der Waals force quickly vanishes at longer distances between interacting molecules. Named after Dutch physicist Johannes Diderik van der Waals, the van der Waals force plays a fundamental role in fields as diverse as supramolecular chemistry, structural biology, polymer science, nanotechnology, surface science, and condensed matter physics. It also underlies many properties of organic compounds and molecular solids, including their solubility in polar and non-polar media. If no other force is present, the distance between atoms at which the force becomes repulsive rather than attractive as the atoms approach one another is called the van der Waals contact distance; this phenomenon resul ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Azimuthal Quantum Number
The azimuthal quantum number is a quantum number for an atomic orbital that determines its orbital angular momentum and describes the shape of the orbital. The azimuthal quantum number is the second of a set of quantum numbers that describe the unique quantum state of an electron (the others being the principal quantum number, the magnetic quantum number, and the spin quantum number). It is also known as the orbital angular momentum quantum number, orbital quantum number or second quantum number, and is symbolized as ℓ (pronounced ''ell''). Derivation Connected with the energy states of the atom's electrons are four quantum numbers: ''n'', ''ℓ'', ''m''''ℓ'', and ''m''''s''. These specify the complete, unique quantum state of a single electron in an atom, and make up its wavefunction or ''orbital''. When solving to obtain the wave function, the Schrödinger equation reduces to three equations that lead to the first three quantum numbers. Therefore, the equations for t ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Hydrogen-like Atom
A hydrogen-like atom (or hydrogenic atom) is any atom or ion with a single valence electron. These atoms are isoelectronic with hydrogen. Examples of hydrogen-like atoms include, but are not limited to, hydrogen itself, all alkali metals such as Rb and Cs, singly ionized alkaline earth metals such as Ca+ and Sr+ and other ions such as He+, Li2+, and Be3+ and isotopes of any of the above. A hydrogen-like atom includes a positively charged core consisting of the atomic nucleus and any core electrons as well as a single valence electron. Because helium is common in the universe, the spectroscopy of singly ionized helium is important in EUV astronomy, for example, of DO white dwarf stars. The non-relativistic Schrödinger equation and relativistic Dirac equation for the hydrogen atom can be solved analytically, owing to the simplicity of the two-particle physical system. The one-electron wave function solutions are referred to as ''hydrogen-like atomic orbitals''. Hydrogen-li ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Electronic Density
In quantum chemistry, electron 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 \rho(\textbf r) or n(\textbf r). The density is determined, through definition, by the normalised N-electron wavefunction which itself depends upon 4N variables (3N spatial and N spin coordinates). Conversely, the density determines the wave function modulo up to a phase factor, providing the formal foundation of density functional theory. According to quantum mechanics, due to the uncertainty principle on an atomic scale the exact location of an electron cannot be predicted, only the probability of its being at a given position; therefore electrons in atoms and molecules act as if they are "smeared out" in space. For one-electron systems, the electron density at any point is proportional to the ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Molecular Hamiltonian
In atomic, molecular, and optical physics and quantum chemistry, the molecular Hamiltonian is the Hamiltonian operator representing the energy of the electrons and nuclei in a molecule. This operator and the associated Schrödinger equation play a central role in computational chemistry and physics for computing properties of molecules and aggregates of molecules, such as thermal conductivity, specific heat, electrical conductivity, optical, and magnetic properties, and reactivity. The elementary parts of a molecule are the nuclei, characterized by their atomic numbers, ''Z'', and the electrons, which have negative elementary charge, −''e''. Their interaction gives a nuclear charge of ''Z'' + ''q'', where , with ''N'' equal to the number of electrons. Electrons and nuclei are, to a very good approximation, point charges and point masses. The molecular Hamiltonian is a sum of several terms: its major terms are the kinetic energies of the electrons and the Coulomb ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Molecular Geometry
Molecular geometry is the three-dimensional arrangement of the atoms that constitute a molecule. It includes the general shape of the molecule as well as bond lengths, bond angles, torsional angles and any other geometrical parameters that determine the position of each atom. Molecular geometry influences several properties of a substance including its reactivity, polarity, phase of matter, color, magnetism and biological activity. The angles between bonds that an atom forms depend only weakly on the rest of molecule, i.e. they can be understood as approximately local and hence transferable properties. Determination The molecular geometry can be determined by various spectroscopic methods and diffraction methods. IR, microwave and Raman spectroscopy can give information about the molecule geometry from the details of the vibrational and rotational absorbance detected by these techniques. X-ray crystallography, neutron diffraction and electron diffraction can give molecular ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Intramolecular Force
An intramolecular force (or primary forces) is any force that binds together the atoms making up a molecule or compound, not to be confused with intermolecular forces, which are the forces present between molecules. The subtle difference in the name comes from the Latin roots of English with inter meaning ''between or among'' and intra meaning ''inside''. Chemical bonds are considered to be intramolecular forces which are often stronger than intermolecular forces present between non-bonding atoms or molecules. Types The classical model identifies three main types of chemical bonds — ionic, covalent, and metallic — distinguished by the degree of charge separation between participating atoms. The characteristics of the bond formed can be predicted by the properties of constituent atoms, namely electronegativity. They differ in the magnitude of their bond enthalpies, a measure of bond strength, and thus affect the physical and chemical properties of compounds in different ways. ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Chain Rule
In calculus, the chain rule is a formula that expresses the derivative of the composition of two differentiable functions and in terms of the derivatives of and . More precisely, if h=f\circ g is the function such that h(x)=f(g(x)) for every , then the chain rule is, in Lagrange's notation, :h'(x) = f'(g(x)) g'(x). or, equivalently, :h'=(f\circ g)'=(f'\circ g)\cdot g'. The chain rule may also be expressed in Leibniz's notation. If a variable depends on the variable , which itself depends on the variable (that is, and are dependent variables), then depends on as well, via the intermediate variable . In this case, the chain rule is expressed as :\frac = \frac \cdot \frac, and : \left.\frac\_ = \left.\frac\_ \cdot \left. \frac\_ , for indicating at which points the derivatives have to be evaluated. In integration, the counterpart to the chain rule is the substitution rule. Intuitive explanation Intuitively, the chain rule states that knowing the instantaneous rate of cha ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Density Functional Theory
Density-functional theory (DFT) is a computational quantum mechanical modelling method used in physics, chemistry and materials science to investigate the electronic structure (or nuclear structure) (principally the ground state) of many-body systems, in particular atoms, molecules, and the condensed phases. Using this theory, the properties of a many-electron system can be determined by using functionals, i.e. functions of another function. In the case of DFT, these are functionals of the spatially dependent electron density. DFT is among the most popular and versatile methods available in condensed-matter physics, computational physics, and computational chemistry. DFT has been very popular for calculations in solid-state physics since the 1970s. However, DFT was not considered accurate enough for calculations in quantum chemistry until the 1990s, when the approximations used in the theory were greatly refined to better model the exchange and correlation interactions ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
