Coupled clusterCoupled cluster (CC) is a numerical technique used for describing many-body systems. Its most common use is as one of several post-Hartree–Fock ab initio quantum chemistry methods in the field of computational chemistry, but it is also used in nuclear physics. Coupled cluster essentially takes the basic Hartree–Fock molecular orbital method and constructs multi-electron wavefunctions using the exponential cluster operator to account for electron correlation. Some of the most accurate calculations for small to medium-sized molecules use this method.
Projective geometryIn mathematics, projective geometry is the study of geometric properties that are invariant with respect to projective transformations. This means that, compared to elementary Euclidean geometry, projective geometry has a different setting, projective space, and a selective set of basic geometric concepts. The basic intuitions are that projective space has more points than Euclidean space, for a given dimension, and that geometric transformations are permitted that transform the extra points (called "points at infinity") to Euclidean points, and vice-versa.
Non-Euclidean geometryIn mathematics, non-Euclidean geometry consists of two geometries based on axioms closely related to those that specify Euclidean geometry. As Euclidean geometry lies at the intersection of metric geometry and affine geometry, non-Euclidean geometry arises by either replacing the parallel postulate with an alternative, or relaxing the metric requirement. In the former case, one obtains hyperbolic geometry and elliptic geometry, the traditional non-Euclidean geometries.
Synthetic geometrySynthetic geometry (sometimes referred to as axiomatic geometry or even pure geometry) is geometry without the use of coordinates. It relies on the axiomatic method for proving all results from a few basic properties initially called postulate, and at present called axioms. The term "synthetic geometry" has been coined only after the 17th century, and the introduction by René Descartes of the coordinate method, which was called analytic geometry.
Rotational–vibrational spectroscopyRotational–vibrational spectroscopy is a branch of molecular spectroscopy concerned with infrared and Raman spectra of molecules in the gas phase. Transitions involving changes in both vibrational and rotational states can be abbreviated as rovibrational (or ro-vibrational) transitions. When such transitions emit or absorb photons (electromagnetic radiation), the frequency is proportional to the difference in energy levels and can be detected by certain kinds of spectroscopy.
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.
Basis set (chemistry)In theoretical and computational chemistry, a basis set is a set of functions (called basis functions) that is used to represent the electronic wave function in the Hartree–Fock method or density-functional theory in order to turn the partial differential equations of the model into algebraic equations suitable for efficient implementation on a computer. The use of basis sets is equivalent to the use of an approximate resolution of the identity: the orbitals are expanded within the basis set as a linear combination of the basis functions , where the expansion coefficients are given by .
Molecular vibrationA molecular vibration is a periodic motion of the atoms of a molecule relative to each other, such that the center of mass of the molecule remains unchanged. The typical vibrational frequencies range from less than 1013 Hz to approximately 1014 Hz, corresponding to wavenumbers of approximately 300 to 3000 cm−1 and wavelengths of approximately 30 to 3 μm. For a diatomic molecule A−B, the vibrational frequency in s−1 is given by , where k is the force constant in dyne/cm or erg/cm2 and μ is the reduced mass given by .
Transformation geometryIn mathematics, transformation geometry (or transformational geometry) is the name of a mathematical and pedagogic take on the study of geometry by focusing on groups of geometric transformations, and properties that are invariant under them. It is opposed to the classical synthetic geometry approach of Euclidean geometry, that focuses on proving theorems. For example, within transformation geometry, the properties of an isosceles triangle are deduced from the fact that it is mapped to itself by a reflection about a certain line.
VibrationVibration () is a mechanical phenomenon whereby oscillations occur about an equilibrium point. The oscillations may be periodic, such as the motion of a pendulum, or random, such as the movement of a tire on a gravel road. Vibration can be desirable: for example, the motion of a tuning fork, the reed in a woodwind instrument or harmonica, a mobile phone, or the cone of a loudspeaker. In many cases, however, vibration is undesirable, wasting energy and creating unwanted sound.
Infrared spectroscopyInfrared spectroscopy (IR spectroscopy or vibrational spectroscopy) is the measurement of the interaction of infrared radiation with matter by absorption, emission, or reflection. It is used to study and identify chemical substances or functional groups in solid, liquid, or gaseous forms. It can be used to characterize new materials or identify and verify known and unknown samples. The method or technique of infrared spectroscopy is conducted with an instrument called an infrared spectrometer (or spectrophotometer) which produces an infrared spectrum.
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.
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.
Differential geometryDifferential geometry is a mathematical discipline that studies the geometry of smooth shapes and smooth spaces, otherwise known as smooth manifolds. It uses the techniques of differential calculus, integral calculus, linear algebra and multilinear algebra. The field has its origins in the study of spherical geometry as far back as antiquity. It also relates to astronomy, the geodesy of the Earth, and later the study of hyperbolic geometry by Lobachevsky.
Mollusc shellThe mollusc (or mollusk) shell is typically a calcareous exoskeleton which encloses, supports and protects the soft parts of an animal in the phylum Mollusca, which includes snails, clams, tusk shells, and several other classes. Not all shelled molluscs live in the sea; many live on the land and in freshwater. The ancestral mollusc is thought to have had a shell, but this has subsequently been lost or reduced on some families, such as the squid, octopus, and some smaller groups such as the caudofoveata and solenogastres.
GeometryGeometry (; ) is a branch of mathematics concerned with properties of space such as the distance, shape, size, and relative position of figures. Geometry is, along with arithmetic, one of the oldest branches of mathematics. A mathematician who works in the field of geometry is called a geometer. Until the 19th century, geometry was almost exclusively devoted to Euclidean geometry, which includes the notions of point, line, plane, distance, angle, surface, and curve, as fundamental concepts.
Symplectic geometrySymplectic geometry is a branch of differential geometry and differential topology that studies symplectic manifolds; that is, differentiable manifolds equipped with a closed, nondegenerate 2-form. Symplectic geometry has its origins in the Hamiltonian formulation of classical mechanics where the phase space of certain classical systems takes on the structure of a symplectic manifold. The term "symplectic", introduced by Weyl, is a calque of "complex"; previously, the "symplectic group" had been called the "line complex group".
Harmonic series (music)A harmonic series (also overtone series) is the sequence of harmonics, musical tones, or pure tones whose frequency is an integer multiple of a fundamental frequency. Pitched musical instruments are often based on an acoustic resonator such as a string or a column of air, which oscillates at numerous modes simultaneously. At the frequencies of each vibrating mode, waves travel in both directions along the string or air column, reinforcing and canceling each other to form standing waves.
Absolute geometryAbsolute geometry is a geometry based on an axiom system for Euclidean geometry without the parallel postulate or any of its alternatives. Traditionally, this has meant using only the first four of Euclid's postulates. The term was introduced by János Bolyai in 1832. It is sometimes referred to as neutral geometry, as it is neutral with respect to the parallel postulate. The first four of Euclid's postulates are now considered insufficient as a basis of Euclidean geometry, so other systems (such as Hilbert's axioms without the parallel axiom) are used instead.
SeashellA seashell or sea shell, also known simply as a shell, is a hard, protective outer layer usually created by an animal or organism that lives in the sea. The shell is part of the body of the animal. Empty seashells are often found washed up on beaches by beachcombers. The shells are empty because the animal has died and the soft parts have decomposed or been eaten by another animal. A seashell is usually the exoskeleton of an invertebrate (an animal without a backbone), and is typically composed of calcium carbonate or chitin.
