Quantum chemistryQuantum chemistry, also called molecular quantum mechanics, is a branch of physical chemistry focused on the application of quantum mechanics to chemical systems, particularly towards the quantum-mechanical calculation of electronic contributions to physical and chemical properties of molecules, materials, and solutions at the atomic level. These calculations include systematically applied approximations intended to make calculations computationally feasible while still capturing as much information about important contributions to the computed wave functions as well as to observable properties such as structures, spectra, and thermodynamic properties.
Atomic orbitalIn atomic theory and quantum mechanics, an atomic orbital (ˈɔːrbɪtəl) is a function describing the location and wave-like behavior of an electron in an atom. This function can be used to calculate the probability of finding any electron of an atom in any specific region around the atom's nucleus. The term atomic orbital may also refer to the physical region or space where the electron can be calculated to be present, as predicted by the particular mathematical form of the orbital.
Spin–orbit interactionIn quantum physics, the spin–orbit interaction (also called spin–orbit effect or spin–orbit coupling) is a relativistic interaction of a particle's spin with its motion inside a potential. A key example of this phenomenon is the spin–orbit interaction leading to shifts in an electron's atomic energy levels, due to electromagnetic interaction between the electron's magnetic dipole, its orbital motion, and the electrostatic field of the positively charged nucleus.
Ab initio quantum chemistry methodsAb initio quantum chemistry methods are computational chemistry methods based on quantum chemistry. The term ab initio 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.
Molecular geometryMolecular 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.
Computer fileIn computing, a computer file is a resource for recording data on a computer storage device, primarily identified by its . Just as words can be written on paper, so can data be written to a computer file. Files can be shared with and transferred between computers and mobile devices via removable media, networks, or the Internet. Different are designed for different purposes. A file may be designed to store an , a written message, a video, a program, or any wide variety of other kinds of data.
Garden toolA garden tool is any one of many tools made for gardening and landscaping, which overlap with the range of tools made for agriculture and horticulture. Garden tools can be divided into hand tools and power tools. Hand tool Today's garden tools originated with the earliest agricultural implements used by humans. Examples include the hatchet, axe, sickle, scythe, pitchfork, spade, shovel, trowel, hoe, fork, and rake. In some places, the machete is common. The earliest tools were made variously of wood, flint, metal, tin, and bone.
AtomAn atom is a particle that consists of a nucleus of protons and neutrons surrounded by a cloud of electrons. The atom is the basic particle of the chemical elements, and the chemical elements are distinguished from each other by the number of protons that are in their atoms. For example, any atom that contains 11 protons is sodium, and any atom that contains 29 protons is copper. The number of neutrons defines the isotope of the element. Atoms are extremely small, typically around 100 picometers across.
Semi-empirical quantum chemistry methodSemi-empirical quantum chemistry methods are based on the Hartree–Fock formalism, but make many approximations and obtain some parameters from empirical data. They are very important in computational chemistry for treating large molecules where the full Hartree–Fock method without the approximations is too expensive. The use of empirical parameters appears to allow some inclusion of electron correlation effects into the methods. Within the framework of Hartree–Fock calculations, some pieces of information (such as two-electron integrals) are sometimes approximated or completely omitted.
Computational chemistryComputational 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.
Bond orderIn chemistry, bond order is a formal measure of the multiplicity of a covalent bond between two atoms. As introduced by Linus Pauling, bond order is defined as the difference between the numbers of electron pairs in bonding and antibonding molecular orbitals. Bond order gives a rough indication of the stability of a bond. Isoelectronic species have the same bond order. The bond order itself is the number of electron pairs (covalent bonds) between two atoms.
Machine toolA machine tool is a machine for handling or machining metal or other rigid materials, usually by cutting, boring, grinding, shearing, or other forms of deformations. Machine tools employ some sort of tool that does the cutting or shaping. All machine tools have some means of constraining the workpiece and provide a guided movement of the parts of the machine. Thus, the relative movement between the workpiece and the cutting tool (which is called the toolpath) is controlled or constrained by the machine to at least some extent, rather than being entirely "offhand" or "freehand".
Spin quantum numberIn physics, the spin quantum number is a quantum number (designated s) that describes the intrinsic angular momentum (or spin angular momentum, or simply spin) of an electron or other particle. It has the same value for all particles of the same type, such as s = 1/2 for all electrons. It is an integer for all bosons, such as photons, and a half-odd-integer for all fermions, such as electrons and protons. The component of the spin along a specified axis is given by the spin magnetic quantum number, conventionally written ms.
SpaceXSpace Exploration Technologies Corp., doing business as SpaceX, is an American spacecraft manufacturer, launch service provider and satellite communications company headquartered in Hawthorne, California. The company was founded in 2002 by Elon Musk with the goal of reducing space transportation costs and to colonize Mars. The company manufactures the Falcon 9, Falcon Heavy and Starship heavy-lift launch vehicles, the Cargo Dragon and Crew Dragon spacecraft, the Starlink mega-constellation satellite and rocket engines.
Chemical structureA chemical structure of a molecule is a spatial arrangement of its atoms and their chemical bonds. Its determination includes a chemist's specifying the molecular geometry and, when feasible and necessary, the electronic structure of the target molecule or other solid. Molecular geometry refers to the spatial arrangement of atoms in a molecule and the chemical bonds that hold the atoms together and can be represented using structural formulae and by molecular models; complete electronic structure descriptions include specifying the occupation of a molecule's molecular orbitals.
Outer spaceOuter space, commonly referred to simply as space, is the expanse that exists beyond Earth and its atmosphere and between celestial bodies. Outer space is not completely empty; it is a near-perfect vacuum containing a low density of particles, predominantly a plasma of hydrogen and helium as well as electromagnetic radiation, magnetic fields, neutrinos, dust, and cosmic rays. The baseline temperature of outer space, as set by the background radiation from the Big Bang, is .
NASAThe National Aeronautics and Space Administration (NASA ˈnæsə) is an independent agency of the U.S. federal government responsible for the civil space program, aeronautics research, and space research. Established in 1958, NASA succeeded the National Advisory Committee for Aeronautics (NACA) to give the U.S. space development effort a distinctly civilian orientation, emphasizing peaceful applications in space science.
Molecular orbitalIn chemistry, a molecular orbital (ɒrbədl) 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.
Spin states (d electrons)Spin states when describing transition metal coordination complexes refers to the potential spin configurations of the central metal's d electrons. For several oxidation states, metals can adopt high-spin and low-spin configurations. The ambiguity only applies to first row metals, because second- and third-row metals are invariably low-spin. These configurations can be understood through the two major models used to describe coordination complexes; crystal field theory and ligand field theory (a more advanced version based on molecular orbital theory).
Space RaceThe Space Race was a 20th-century competition between two Cold War rivals, the United States and the Soviet Union, to achieve superior spaceflight capability. It had its origins in the ballistic missile-based nuclear arms race between the two nations following World War II. The technological advantage demonstrated by spaceflight achievement was seen as necessary for national security, and became part of the symbolism and ideology of the time.
