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LCAO
A linear combination of atomic orbitals or LCAO is a quantum superposition of atomic orbitals and a technique for calculating molecular orbitals in quantum chemistry. In quantum mechanics, electron configurations of atoms are described as wavefunctions. In a mathematical sense, these wave functions are the basis set of functions, the basis functions, which describe the electrons of a given atom. In chemical reactions, orbital wavefunctions are modified, i.e. the electron cloud shape is changed, according to the type of atoms participating in the chemical bond. It was introduced in 1929 by Sir John Lennard-Jones with the description of bonding in the diatomic molecules of the first main row of the periodic table, but had been used earlier by Linus Pauling for H2+. Mathematical description An initial assumption is that the number of molecular orbitals is equal to the number of atomic orbitals included in the linear expansion. In a sense, ''n'' atomic orbitals combine to for ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Molecular Orbital
In chemistry, a molecular orbital is a mathematical function describing the location and wave-like behavior of an electron in a molecule. This function can be used to calculate chemical and physical properties such as the probability of finding an electron in any specific region. The terms ''atomic orbital'' and ''molecular orbital'' were introduced by Robert S. Mulliken in 1932 to mean ''one-electron orbital wave functions''. At an elementary level, they are used to describe the ''region'' of space in which a function has a significant amplitude. In an isolated atom, the orbital electrons' location is determined by functions called atomic orbitals. When multiple atoms combine chemically into a molecule, the electrons' locations are determined by the molecule as a whole, so the atomic orbitals combine to form molecular orbitals. The electrons from the constituent atoms occupy the molecular orbitals. Mathematically, molecular orbitals are an approximate solution to the Schrödi ... [...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] |
Chemical Bonding
A chemical bond is a lasting attraction between atoms or ions that enables the formation of molecules and crystals. The bond may result from the electrostatic force between oppositely charged ions as in ionic bonds, or through the sharing of electrons as in covalent bonds. The strength of chemical bonds varies considerably; there are "strong bonds" or "primary bonds" such as covalent, ionic and metallic bonds, and "weak bonds" or "secondary bonds" such as dipole–dipole interactions, the London dispersion force and hydrogen bonding. Strong chemical bonding arises from the sharing or transfer of electrons between the participating atoms. Since opposite electric charges attract, the negatively charged electrons surrounding the nucleus and the positively charged protons within a nucleus attract each other. An electron positioned between two nuclei will be attracted to both of them, and the nuclei will be attracted toward electrons in this position. This attraction constitu ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Gaussian Orbital
In computational chemistry and molecular physics, Gaussian orbitals (also known as Gaussian type orbitals, GTOs or Gaussians) are functions used as atomic orbitals in the LCAO method for the representation of electron orbitals in molecules and numerous properties that depend on these. Rationale The use of Gaussian orbitals in electronic structure theory (instead of the more physical Slater-type orbitals) was first proposed by Boys in 1950. The principal reason for the use of Gaussian basis functions in molecular quantum chemical calculations is the 'Gaussian Product Theorem', which guarantees that the product of two GTOs centered on two different atoms is a finite sum of Gaussians centered on a point along the axis connecting them. In this manner, four-center integrals can be reduced to finite sums of two-center integrals, and in a next step to finite sums of one-center integrals. The speedup by 4-5 orders of magnitude compared to Slater orbitals outweighs the extra cost entai ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Electron Configurations
In atomic physics and quantum chemistry, the electron configuration is the distribution of electrons of an atom or molecule (or other physical structure) in atomic or molecular orbitals. For example, the electron configuration of the neon atom is , meaning that the 1s, 2s and 2p subshells are occupied by 2, 2 and 6 electrons respectively. Electronic configurations describe each electron as moving independently in an orbital, in an average field created by all other orbitals. Mathematically, configurations are described by Slater determinants or configuration state functions. According to the laws of quantum mechanics, for systems with only one electron, a level of energy is associated with each electron configuration and in certain conditions, electrons are able to move from one configuration to another by the emission or absorption of a quantum of energy, in the form of a photon. Knowledge of the electron configuration of different atoms is useful in understanding the str ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Hartree–Fock Method
In computational physics and chemistry, the Hartree–Fock (HF) method is a method of approximation for the determination of the wave function and the energy of a quantum many-body system in a stationary state. The Hartree–Fock method often assumes that the exact ''N''-body wave function of the system can be approximated by a single Slater determinant (in the case where the particles are fermions) or by a single permanent (in the case of bosons) of ''N'' spin-orbitals. By invoking the variational method, one can derive a set of ''N''-coupled equations for the ''N'' spin orbitals. A solution of these equations yields the Hartree–Fock wave function and energy of the system. Especially in the older literature, the Hartree–Fock method is also called the self-consistent field method (SCF). In deriving what is now called the Hartree equation as an approximate solution of the Schrödinger equation, Hartree required the final field as computed from the charge distribution to b ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
John Lennard-Jones
Sir John Edward Lennard-Jones (27 October 1894 – 1 November 1954) was a British mathematician and professor of theoretical physics at the University of Bristol, and then of theoretical science at the University of Cambridge. He was an important pioneer in the development of modern computational chemistry and theoretical chemistry. Early life and education Lennard-Jones was born on 27 October 1894 at Leigh, Lancashire, the eldest son of Mary Ellen and Hugh Jones, an insurance agent. He was educated at Leigh Grammar School, going on to study at the University of Manchester, graduating in 1915 with a first-class honours degree in mathematics. Career Lennard-Jones is well known among scientists for his work on molecular structure, valency and intermolecular forces. Much research of these topics over several decades grew from a paper he published in 1929. His theories of liquids and of surface catalysis also remain influential. He wrote few, albeit influential, papers. ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Coefficient
In mathematics, a coefficient is a multiplicative factor in some term of a polynomial, a series, or an expression; it is usually a number, but may be any expression (including variables such as , and ). When the coefficients are themselves variables, they may also be called parameters. For example, the polynomial 2x^2-x+3 has coefficients 2, −1, and 3, and the powers of the variable x in the polynomial ax^2+bx+c have coefficient parameters a, b, and c. The constant coefficient is the coefficient not attached to variables in an expression. For example, the constant coefficients of the expressions above are the number 3 and the parameter ''c'', respectively. The coefficient attached to the highest degree of the variable in a polynomial is referred to as the leading coefficient. For example, in the expressions above, the leading coefficients are 2 and ''a'', respectively. Terminology and definition In mathematics, a coefficient is a multiplicative factor in some term ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Energy
In physics, energy (from Ancient Greek: ἐνέργεια, ''enérgeia'', “activity”) is the quantitative property that is transferred to a body or to a physical system, recognizable in the performance of work and in the form of heat and light. Energy is a conserved quantity—the law of conservation of energy states that energy can be converted in form, but not created or destroyed. The unit of measurement for energy in the International System of Units (SI) is the joule (J). Common forms of energy include the kinetic energy of a moving object, the potential energy stored by an object (for instance due to its position in a field), the elastic energy stored in a solid object, chemical energy associated with chemical reactions, the radiant energy carried by electromagnetic radiation, and the internal energy contained within a thermodynamic system. All living organisms constantly take in and release energy. Due to mass–energy equivalence, any object th ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
MO Diagram
Mo or MO may refer to: Arts and entertainment Fictional characters * Mo, a girl in the ''Horrible Histories'' TV series * Mo, also known as Mortimer, in the novel ''Inkheart'' by Cornelia Funke * Mo, in the webcomic '' Jesus and Mo'' * Mo, the main character in the '' Mo's Mischief'' children's book series * Mo, an ophthalmosaurus from '' The Land Before Time'' franchise * MO (Maintenance Operator), a robot in the Filmation series '' Young Sentinels'' * Mo, a main character in ''Zoey's Extraordinary Playlist'' * M-O (Microbe Obliterator), a robot in film ''WALL-E'' * Mo the clown, a character played by Roy Rene, 20th-century Australian stage comedian * Mo Effanga, in the BBC medical drama series ''Holby City'' * Mo Harris, in the BBC soap opera ''EastEnders'' * Little Mo Mitchell, in the BBC soap opera ''EastEnders'' Films * "Mo" (魔 demon), original title of '' The Boxer's Omen'', a 1983 Hong Kong film * ''Mo'' (2010 film), a television movie about British politician Mo Mo ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Slater-type Orbital
Slater-type orbitals (STOs) are functions used as atomic orbitals in the linear combination of atomic orbitals molecular orbital method. They are named after the physicist John C. Slater, who introduced them in 1930. They possess exponential decay at long range and Kato's cusp condition at short range (when combined as hydrogen-like atom functions, i.e. the analytical solutions of the stationary Schrödinger equation for one electron atoms). Unlike the hydrogen-like ("hydrogenic") Schrödinger orbitals, STOs have no radial nodes (neither do Gaussian-type orbitals). Definition STOs have the following radial part: : R(r) = N r^ e^\, where * is a natural number that plays the role of principal quantum number, = 1,2,..., * is a normalizing constant, * is the distance of the electron from the atomic nucleus, and * \zeta is a constant related to the effective charge of the nucleus, the nuclear charge being partly shielded by electrons. Historically, the effective nuclear charge w ... [...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''. Hydroge ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
