EnergyIn physics, energy () 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).
Density matrixIn quantum mechanics, a density matrix (or density operator) is a matrix that describes the quantum state of a physical system. It allows for the calculation of the probabilities of the outcomes of any measurement performed upon this system, using the Born rule. It is a generalization of the more usual state vectors or wavefunctions: while those can only represent pure states, density matrices can also represent mixed states.
Mass in special relativityThe word "mass" has two meanings in special relativity: invariant mass (also called rest mass) is an invariant quantity which is the same for all observers in all reference frames, while the relativistic mass is dependent on the velocity of the observer. According to the concept of mass–energy equivalence, invariant mass is equivalent to rest energy, while relativistic mass is equivalent to relativistic energy (also called total energy).
Spartan (chemistry software)Spartan is a molecular modelling and computational chemistry application from Wavefunction. It contains code for molecular mechanics, semi-empirical methods, ab initio models, density functional models, post-Hartree–Fock models, and thermochemical recipes including G3(MP2) and T1. Quantum chemistry calculations in Spartan are powered by Q-Chem. Primary functions are to supply information about structures, relative stabilities and other properties of isolated molecules.
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.
Auger electron spectroscopyAuger electron spectroscopy (AES; pronounced oʒe in French) is a common analytical technique used specifically in the study of surfaces and, more generally, in the area of materials science. It is a form of electron spectroscopy that relies on the Auger effect, based on the analysis of energetic electrons emitted from an excited atom after a series of internal relaxation events. The Auger effect was discovered independently by both Lise Meitner and Pierre Auger in the 1920s.
Angular momentum operatorIn quantum mechanics, the angular momentum operator is one of several related operators analogous to classical angular momentum. The angular momentum operator plays a central role in the theory of atomic and molecular physics and other quantum problems involving rotational symmetry. Such an operator is applied to a mathematical representation of the physical state of a system and yields an angular momentum value if the state has a definite value for it.
Metallic bondingMetallic bonding is a type of chemical bonding that arises from the electrostatic attractive force between conduction electrons (in the form of an electron cloud of delocalized electrons) and positively charged metal ions. It may be described as the sharing of free electrons among a structure of positively charged ions (cations). Metallic bonding accounts for many physical properties of metals, such as strength, ductility, thermal and electrical resistivity and conductivity, opacity, and luster.
Uncertainty principleIn quantum mechanics, the uncertainty principle (also known as Heisenberg's uncertainty principle) is any of a variety of mathematical inequalities asserting a fundamental limit to the product of the accuracy of certain related pairs of measurements on a quantum system, such as position, x, and momentum, p. Such paired-variables are known as complementary variables or canonically conjugate variables.
X-ray photoelectron spectroscopyX-ray photoelectron spectroscopy (XPS) is a surface-sensitive quantitative spectroscopic technique based on the photoelectric effect that can identify the elements that exist within a material (elemental composition) or are covering its surface, as well as their chemical state, and the overall electronic structure and density of the electronic states in the material. XPS is a powerful measurement technique because it not only shows what elements are present, but also what other elements they are bonded to.
