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.
Numerical cognitionNumerical cognition is a subdiscipline of cognitive science that studies the cognitive, developmental and neural bases of numbers and mathematics. As with many cognitive science endeavors, this is a highly interdisciplinary topic, and includes researchers in cognitive psychology, developmental psychology, neuroscience and cognitive linguistics. This discipline, although it may interact with questions in the philosophy of mathematics, is primarily concerned with empirical questions.
Helmholtz decompositionIn physics and mathematics, in the area of vector calculus, Helmholtz's theorem, also known as the fundamental theorem of vector calculus, states that any sufficiently smooth, rapidly decaying vector field in three dimensions can be resolved into the sum of an irrotational (curl-free) vector field and a solenoidal (divergence-free) vector field; this is known as the Helmholtz decomposition or Helmholtz representation. It is named after Hermann von Helmholtz.
Compact groupIn mathematics, a compact (topological) group is a topological group whose topology realizes it as a compact topological space (when an element of the group is operated on, the result is also within the group). Compact groups are a natural generalization of finite groups with the discrete topology and have properties that carry over in significant fashion. Compact groups have a well-understood theory, in relation to group actions and representation theory. In the following we will assume all groups are Hausdorff spaces.
Elliptic operatorIn the theory of partial differential equations, elliptic operators are differential operators that generalize the Laplace operator. They are defined by the condition that the coefficients of the highest-order derivatives be positive, which implies the key property that the principal symbol is invertible, or equivalently that there are no real characteristic directions. Elliptic operators are typical of potential theory, and they appear frequently in electrostatics and continuum mechanics.
Error functionIn mathematics, the error function (also called the Gauss error function), often denoted by erf, is a complex function of a complex variable defined as: Some authors define without the factor of . This nonelementary integral is a sigmoid function that occurs often in probability, statistics, and partial differential equations. In many of these applications, the function argument is a real number. If the function argument is real, then the function value is also real.
Helmholtz free energyIn thermodynamics, the Helmholtz free energy (or Helmholtz energy) is a thermodynamic potential that measures the useful work obtainable from a closed thermodynamic system at a constant temperature (isothermal). The change in the Helmholtz energy during a process is equal to the maximum amount of work that the system can perform in a thermodynamic process in which temperature is held constant. At constant temperature, the Helmholtz free energy is minimized at equilibrium.
Taylor's theoremIn calculus, Taylor's theorem gives an approximation of a -times differentiable function around a given point by a polynomial of degree , called the -th-order Taylor polynomial. For a smooth function, the Taylor polynomial is the truncation at the order of the Taylor series of the function. The first-order Taylor polynomial is the linear approximation of the function, and the second-order Taylor polynomial is often referred to as the quadratic approximation.
InterpolationIn the mathematical field of numerical analysis, interpolation is a type of estimation, a method of constructing (finding) new data points based on the range of a discrete set of known data points. In engineering and science, one often has a number of data points, obtained by sampling or experimentation, which represent the values of a function for a limited number of values of the independent variable. It is often required to interpolate; that is, estimate the value of that function for an intermediate value of the independent variable.
Residue (complex analysis)In mathematics, more specifically complex analysis, the residue is a complex number proportional to the contour integral of a meromorphic function along a path enclosing one of its singularities. (More generally, residues can be calculated for any function that is holomorphic except at the discrete points {ak}k, even if some of them are essential singularities.) Residues can be computed quite easily and, once known, allow the determination of general contour integrals via the residue theorem.
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 .
Rotational spectroscopyRotational spectroscopy is concerned with the measurement of the energies of transitions between quantized rotational states of molecules in the gas phase. The spectra of polar molecules can be measured in absorption or emission by microwave spectroscopy or by far infrared spectroscopy. The rotational spectra of non-polar molecules cannot be observed by those methods, but can be observed and measured by Raman spectroscopy.
