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GF Method
The GF method, sometimes referred to as FG method, is a classical mechanical method introduced by Edgar Bright Wilson to obtain certain ''internal coordinates'' for a vibrating semi-rigid molecule, the so-called ''normal coordinates'' ''Q''k. Normal coordinates decouple the classical vibrational motions of the molecule and thus give an easy route to obtaining vibrational amplitudes of the atoms as a function of time. In Wilson's GF method it is assumed that the molecular kinetic energy consists only of harmonic vibrations of the atoms, ''i.e.,'' overall rotational and translational energy is ignored. Normal coordinates appear also in a quantum mechanical description of the vibrational motions of the molecule and the Coriolis coupling between rotations and vibrations. It follows from application of the Eckart conditions that the matrix G−1 gives the kinetic energy in terms of arbitrary linear internal coordinates, while F represents the (harmonic) potential energy in terms of th ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Edgar Bright Wilson
Edgar Bright Wilson Jr. (December 18, 1908 – July 12, 1992) was an American chemist. Wilson was a prominent and accomplished chemist and teacher, recipient of the National Medal of Science in 1975, Guggenheim Fellowships in 1949 and 1970, the Elliott Cresson Medal in 1982, and a number of honorary doctorates. He was also the Theodore William Richards Professor of Chemistry, Emeritus at Harvard University. One of his sons, Kenneth G. Wilson, was awarded the Nobel Prize in physics in 1982. E. B. Wilson was a student and protégé of Nobel laureate Linus Pauling and was a coauthor with Pauling of ''Introduction to Quantum Mechanics'', a graduate level textbook in Quantum Mechanics. Wilson was also the thesis advisor of Nobel laureate Dudley Herschbach. Wilson was elected to the first class of the Harvard Society of Fellows. Wilson made major contributions to the field of molecular spectroscopy. He developed the first rigorous quantum mechanical Hamiltonian in internal coordi ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Time Derivative
A time derivative is a derivative of a function with respect to time, usually interpreted as the rate of change of the value of the function. The variable denoting time is usually written as t. Notation A variety of notations are used to denote the time derivative. In addition to the normal ( Leibniz's) notation, :\frac A very common short-hand notation used, especially in physics, is the 'over-dot'. I.E. :\dot (This is called Newton's notation) Higher time derivatives are also used: the second derivative with respect to time is written as :\frac with the corresponding shorthand of \ddot. As a generalization, the time derivative of a vector, say: : \mathbf v = \left v_1,\ v_2,\ v_3, \ldots \right is defined as the vector whose components are the derivatives of the components of the original vector. That is, : \frac = \left \frac,\frac ,\frac , \ldots \right . Use in physics Time derivatives are a key concept in physics. For example, for a changing position x, its t ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Spectroscopy
Spectroscopy is the field of study that measures and interprets the electromagnetic spectra that result from the interaction between electromagnetic radiation and matter as a function of the wavelength or frequency of the radiation. Matter waves and acoustic waves can also be considered forms of radiative energy, and recently gravitational waves have been associated with a spectral signature in the context of the Laser Interferometer Gravitational-Wave Observatory (LIGO) In simpler terms, spectroscopy is the precise study of color as generalized from visible light to all bands of the electromagnetic spectrum. Historically, spectroscopy originated as the study of the wavelength dependence of the absorption by gas phase matter of visible light dispersed by a prism. Spectroscopy, primarily in the electromagnetic spectrum, is a fundamental exploratory tool in the fields of astronomy, chemistry, materials science, and physics, allowing the composition, physical structure and e ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Elsevier
Elsevier () is a Dutch academic publishing company specializing in scientific, technical, and medical content. Its products include journals such as ''The Lancet'', ''Cell'', the ScienceDirect collection of electronic journals, '' Trends'', the '' Current Opinion'' series, the online citation database Scopus, the SciVal tool for measuring research performance, the ClinicalKey search engine for clinicians, and the ClinicalPath evidence-based cancer care service. Elsevier's products and services also include digital tools for data management, instruction, research analytics and assessment. Elsevier is part of the RELX Group (known until 2015 as Reed Elsevier), a publicly traded company. According to RELX reports, in 2021 Elsevier published more than 600,000 articles annually in over 2,700 journals; as of 2018 its archives contained over 17 million documents and 40,000 e-books, with over one billion annual downloads. Researchers have criticized Elsevier for its high profit marg ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Molecular Vibration
A 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 \nu = \frac \sqrt , where k is the force constant in dyne/cm or erg/cm2 and μ is the reduced mass given by \frac = \frac+\frac. The vibrational wavenumber in cm−1 is \tilde \;= \frac \sqrt, where c is the speed of light in cm/s. Vibrations of polyatomic molecules are described in terms of normal modes, which are independent of each other, but each normal mode involves simultaneous vibrations of different parts of the molecule. In general, a non-linear molecule with ''N'' atoms has 3''N'' – 6 normal modes of vibration, but a ''linear'' ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Harmonic Oscillator
In classical mechanics, a harmonic oscillator is a system that, when displaced from its Mechanical equilibrium, equilibrium position, experiences a restoring force ''F'' Proportionality (mathematics), proportional to the displacement ''x'': \vec F = -k \vec x, where ''k'' is a positive coefficient, constant. If ''F'' is the only force acting on the system, the system is called a simple harmonic oscillator, and it undergoes simple harmonic motion: sinusoidal oscillations about the equilibrium point, with a constant amplitude and a constant frequency (which does not depend on the amplitude). If a frictional force (Damping ratio, damping) proportional to the velocity is also present, the harmonic oscillator is described as a damped oscillator. Depending on the friction coefficient, the system can: * Oscillate with a frequency lower than in the Damping ratio, undamped case, and an amplitude decreasing with time (Damping ratio, underdamped oscillator). * Decay to the equilibrium p ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Lagrange Equations
In physics, Lagrangian mechanics is a formulation of classical mechanics founded on the stationary-action principle (also known as the principle of least action). It was introduced by the Italian-French mathematician and astronomer Joseph-Louis Lagrange in his 1788 work, '' Mécanique analytique''. Lagrangian mechanics describes a mechanical system as a pair (M,L) consisting of a configuration space M and a smooth function L within that space called a ''Lagrangian''. By convention, L = T - V, where T and V are the kinetic and potential energy of the system, respectively. The stationary action principle requires that the action functional of the system derived from L must remain at a stationary point (a maximum, minimum, or saddle) throughout the time evolution of the system. This constraint allows the calculation of the equations of motion of the system using Lagrange's equations. Introduction Suppose there exists a bead sliding around on a wire, or a swinging simple pe ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Generalized Eigenvalue Problem
In linear algebra, eigendecomposition is the factorization of a matrix into a canonical form, whereby the matrix is represented in terms of its eigenvalues and eigenvectors. Only diagonalizable matrices can be factorized in this way. When the matrix being factorized is a normal or real symmetric matrix, the decomposition is called "spectral decomposition", derived from the spectral theorem. Fundamental theory of matrix eigenvectors and eigenvalues A (nonzero) vector of dimension is an eigenvector of a square matrix if it satisfies a linear equation of the form :\mathbf \mathbf = \lambda \mathbf for some scalar . Then is called the eigenvalue corresponding to . Geometrically speaking, the eigenvectors of are the vectors that merely elongates or shrinks, and the amount that they elongate/shrink by is the eigenvalue. The above equation is called the eigenvalue equation or the eigenvalue problem. This yields an equation for the eigenvalues : p\left(\lambda\right) = \det\le ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Taylor Series
In mathematics, the Taylor series or Taylor expansion of a function is an infinite sum of terms that are expressed in terms of the function's derivatives at a single point. For most common functions, the function and the sum of its Taylor series are equal near this point. Taylor series are named after Brook Taylor, who introduced them in 1715. A Taylor series is also called a Maclaurin series, when 0 is the point where the derivatives are considered, after Colin Maclaurin, who made extensive use of this special case of Taylor series in the mid-18th century. The partial sum formed by the first terms of a Taylor series is a polynomial of degree that is called the th Taylor polynomial of the function. Taylor polynomials are approximations of a function, which become generally better as increases. Taylor's theorem gives quantitative estimates on the error introduced by the use of such approximations. If the Taylor series of a function is convergent, its sum is the limit of the ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Molecular Vibration
A 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 \nu = \frac \sqrt , where k is the force constant in dyne/cm or erg/cm2 and μ is the reduced mass given by \frac = \frac+\frac. The vibrational wavenumber in cm−1 is \tilde \;= \frac \sqrt, where c is the speed of light in cm/s. Vibrations of polyatomic molecules are described in terms of normal modes, which are independent of each other, but each normal mode involves simultaneous vibrations of different parts of the molecule. In general, a non-linear molecule with ''N'' atoms has 3''N'' – 6 normal modes of vibration, but a ''linear'' ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Hessian Matrix
In mathematics, the Hessian matrix or Hessian is a square matrix of second-order partial derivatives of a scalar-valued function, or scalar field. It describes the local curvature of a function of many variables. The Hessian matrix was developed in the 19th century by the German mathematician Ludwig Otto Hesse and later named after him. Hesse originally used the term "functional determinants". Definitions and properties Suppose f : \R^n \to \R is a function taking as input a vector \mathbf \in \R^n and outputting a scalar f(\mathbf) \in \R. If all second-order partial derivatives of f exist, then the Hessian matrix \mathbf of f is a square n \times n matrix, usually defined and arranged as follows: \mathbf H_f= \begin \dfrac & \dfrac & \cdots & \dfrac \\ .2ex \dfrac & \dfrac & \cdots & \dfrac \\ .2ex \vdots & \vdots & \ddots & \vdots \\ .2ex \dfrac & \dfrac & \cdots & \dfrac \end, or, by stating an equation for the coefficients using indices i and j, (\mathbf H_f)_ = \fra ... [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
Journal Of Chemical Physics
''The Journal of Chemical Physics'' is a scientific journal published by the American Institute of Physics that carries research papers on chemical physics."About the Journal" from the ''Journal of Chemical Physics'' website. Two volumes, each of 24 issues, are published annually. It was established in 1933 when '''' editors refused to publish theoretical works. The editors have been: *2019-present: Tim Lian *2008–2018: *2007–2008: [...More Info...] [...Related Items...] OR: [Wikipedia] [Google] [Baidu] |
