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Buckingham Potential
In theoretical chemistry, the Buckingham potential is a formula proposed by Richard Buckingham which describes the Pauli exclusion principle and van der Waals energy \Phi_(r) for the interaction of two atoms that are not directly bonded as a function of the interatomic distance r. It is a variety of interatomic potentials. :\Phi_(r) = A \exp \left(-Br\right) - \frac Here, A, B and C are constants. The two terms on the right-hand side constitute a repulsion and an attraction, because their first derivatives with respect to r are negative and positive, respectively. Buckingham proposed this as a simplification of the Lennard-Jones potential, in a theoretical study of the equation of state for gaseous helium, neon and argon. As explained in Buckingham's original paper and, e.g., in section 2.2.5 of Jensen's text,F. Jensen, ''Introduction to Computational Chemistry'', 2nd ed., Wiley, 2007, the repulsion is due to the interpenetration of the closed electron shells. "There is ther ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Theoretical Chemistry
Theoretical chemistry is the branch of chemistry which develops theoretical generalizations that are part of the theoretical arsenal of modern chemistry: for example, the concepts of chemical bonding, chemical reaction, valence, the surface of potential energy, molecular orbitals, orbital interactions, and molecule activation. Overview Theoretical chemistry unites principles and concepts common to all branches of chemistry. Within the framework of theoretical chemistry, there is a systematization of chemical laws, principles and rules, their refinement and detailing, the construction of a hierarchy. The central place in theoretical chemistry is occupied by the doctrine of the interconnection of the structure and properties of molecular systems. It uses mathematical and physical methods to explain the structures and dynamics of chemical systems and to correlate, understand, and predict their thermodynamic and kinetic properties. In the most general sense, it is explanation of ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Ceramic
A ceramic is any of the various hard, brittle, heat-resistant and corrosion-resistant materials made by shaping and then firing an inorganic, nonmetallic material, such as clay, at a high temperature. Common examples are earthenware, porcelain, and brick. The earliest ceramics made by humans were pottery objects (''pots,'' ''vessels or vases'') or figurines made from clay, either by itself or mixed with other materials like silica, hardened and sintered in fire. Later, ceramics were glazed and fired to create smooth, colored surfaces, decreasing porosity through the use of glassy, amorphous ceramic coatings on top of the crystalline ceramic substrates. Ceramics now include domestic, industrial and building products, as well as a wide range of materials developed for use in advanced ceramic engineering, such as in semiconductors. The word "'' ceramic''" comes from the Greek word (), "of pottery" or "for pottery", from (), "potter's clay, tile, pottery". The earliest kno ... [...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] |
Thermodynamics
Thermodynamics is a branch of physics that deals with heat, work, and temperature, and their relation to energy, entropy, and the physical properties of matter and radiation. The behavior of these quantities is governed by the four laws of thermodynamics which convey a quantitative description using measurable macroscopic physical quantities, but may be explained in terms of microscopic constituents by statistical mechanics. Thermodynamics applies to a wide variety of topics in science and engineering, especially physical chemistry, biochemistry, chemical engineering and mechanical engineering, but also in other complex fields such as meteorology. Historically, thermodynamics developed out of a desire to increase the efficiency of early steam engines, particularly through the work of French physicist Sadi Carnot (1824) who believed that engine efficiency was the key that could help France win the Napoleonic Wars. Scots-Irish physicist Lord Kelvin was the first to formula ... [...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] |
Theoretical Chemistry
Theoretical chemistry is the branch of chemistry which develops theoretical generalizations that are part of the theoretical arsenal of modern chemistry: for example, the concepts of chemical bonding, chemical reaction, valence, the surface of potential energy, molecular orbitals, orbital interactions, and molecule activation. Overview Theoretical chemistry unites principles and concepts common to all branches of chemistry. Within the framework of theoretical chemistry, there is a systematization of chemical laws, principles and rules, their refinement and detailing, the construction of a hierarchy. The central place in theoretical chemistry is occupied by the doctrine of the interconnection of the structure and properties of molecular systems. It uses mathematical and physical methods to explain the structures and dynamics of chemical systems and to correlate, understand, and predict their thermodynamic and kinetic properties. In the most general sense, it is explanation of ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Coulomb's Law
Coulomb's inverse-square law, or simply Coulomb's law, is an experimental law of physics that quantifies the amount of force between two stationary, electrically charged particles. The electric force between charged bodies at rest is conventionally called ''electrostatic force'' or Coulomb force. Although the law was known earlier, it was first published in 1785 by French physicist Charles-Augustin de Coulomb, hence the name. Coulomb's law was essential to the development of the theory of electromagnetism, maybe even its starting point, as it made it possible to discuss the quantity of electric charge in a meaningful way. The law states that the magnitude of the electrostatic force of attraction or repulsion between two point charges is directly proportional to the product of the magnitudes of charges and inversely proportional to the square of the distance between them. Coulomb studied the repulsive force between bodies having electrical charges of the same sign: Coulomb al ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Silicon
Silicon is a chemical element with the symbol Si and atomic number 14. It is a hard, brittle crystalline solid with a blue-grey metallic luster, and is a tetravalent metalloid and semiconductor. It is a member of group 14 in the periodic table: carbon is above it; and germanium, tin, lead, and flerovium are below it. It is relatively unreactive. Because of its high chemical affinity for oxygen, it was not until 1823 that Jöns Jakob Berzelius was first able to prepare it and characterize it in pure form. Its oxides form a family of anions known as silicates. Its melting and boiling points of 1414 °C and 3265 °C, respectively, are the second highest among all the metalloids and nonmetals, being surpassed only by boron. Silicon is the eighth most common element in the universe by mass, but very rarely occurs as the pure element in the Earth's crust. It is widely distributed in space in cosmic dusts, planetoids, and planets as various forms of silicon ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Carbon
Carbon () is a chemical element with the symbol C and atomic number 6. It is nonmetallic and tetravalent—its atom making four electrons available to form covalent chemical bonds. It belongs to group 14 of the periodic table. Carbon makes up only about 0.025 percent of Earth's crust. Three isotopes occur naturally, C and C being stable, while C is a radionuclide, decaying with a half-life of about 5,730 years. Carbon is one of the few elements known since antiquity. Carbon is the 15th most abundant element in the Earth's crust, and the fourth most abundant element in the universe by mass after hydrogen, helium, and oxygen. Carbon's abundance, its unique diversity of organic compounds, and its unusual ability to form polymers at the temperatures commonly encountered on Earth, enables this element to serve as a common element of all known life. It is the second most abundant element in the human body by mass (about 18.5%) after oxygen. The atoms of carbo ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Macroscopic Scale
The macroscopic scale is the length scale on which objects or phenomena are large enough to be visible with the naked eye, without magnifying optical instruments. It is the opposite of microscopic. Overview When applied to physical phenomena and bodies, the macroscopic scale describes things as a person can directly perceive them, without the aid of magnifying devices. This is in contrast to observations (microscopy) or theories ( microphysics, statistical physics) of objects of geometric lengths smaller than perhaps some hundreds of micrometers. A macroscopic view of a ball is just that: a ball. A microscopic view could reveal a thick round skin seemingly composed entirely of puckered cracks and fissures (as viewed through a microscope) or, further down in scale, a collection of molecules in a roughly spherical shape (as viewed through an electron microscope). An example of a physical theory that takes a deliberately macroscopic viewpoint is thermodynamics. An example of a top ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Microscopic Scale
The microscopic scale () is the scale of objects and events smaller than those that can easily be seen by the naked eye, requiring a lens or microscope to see them clearly. In physics, the microscopic scale is sometimes regarded as the scale between the macroscopic scale and the quantum scale. Microscopic units and measurements are used to classify and describe very small objects. One common microscopic length scale unit is the micrometre (also called a ''micron'') (symbol: μm), which is one millionth of a metre. History Whilst compound microscopes were first developed in the 1590s, the significance of the microscopic scale was only truly established in the 1600s when Marcello Malphigi and Antonie van Leeuwenhoek microscopically observed frog lungs and microorganisms. As microbiology was established, the significance of making scientific observations at a microscopic level increased. Published in 1665, Robert Hooke’s book Micrographia details his microscopic observatio ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Ab Initio Quantum Chemistry Methods
''Ab initio'' quantum chemistry methods are computational chemistry methods based on quantum chemistry. The term was first used in quantum chemistry by Robert Parr and coworkers, including David Craig in a semiempirical study on the excited states of benzene. The background is described by Parr. ''Ab initio'' means "from first principles" or "from the beginning", implying that the only inputs into an ''ab initio'' calculation are physical constants. ''Ab initio'' quantum chemistry methods attempt to solve the electronic Schrödinger equation given the positions of the nuclei and the number of electrons in order to yield useful information such as electron densities, energies and other properties of the system. The ability to run these calculations has enabled theoretical chemists to solve a range of problems and their importance is highlighted by the awarding of the Nobel prize to John Pople and Walter Kohn. Accuracy and scaling ''Ab initio'' electronic structure methods ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
