GF method (original) (raw)
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 Qk. 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.
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| dbo:abstract | 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 Qk. 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 these coordinates. The GF method gives the linear transformation from general internal coordinates to the special set of normal coordinates. (en) La méthode GF de Wilson, parfois appelée méthode FG, est une méthode de mécanique classique d'obtention de certaines coordonnées internes pour une molécule semi-rigide vibrante, les coordonnées normales Qk. Les coordonnées normales décomposent les mouvements classiques de vibrations de la molécule et permettent ainsi d'obtenir des amplitudes vibrationnelles des atomes en fonction du temps. On postule, dans la méthode GF de Wilson, que l'énergie cinétique moléculaire est due seulement aux vibrations harmoniques des atomes, c'est-à-dire que l'énergie globale de rotation et translation est ignorée. Les coordonnées normales apparaissent aussi dans la description quantique des mouvements de vibration de la molécule et dans le couplage de Coriolis entre rotations et vibrations. Il en découle qu'après application des conditions d'Eckart que la matrice G-1 donne l'énergie cinétique en termes de coordonnées internes linéaires arbitraires, alors que F représente l'énergie potentielle (harmonique) en fonction de ces coordonnées. La méthode GF donne la transformation linéaire des coordonnées internes générales à l'ensemble spécial de coordonnées normales. (fr) |
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| rdf:type | dbo:Software |
| rdfs:comment | 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 Qk. 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. (en) La méthode GF de Wilson, parfois appelée méthode FG, est une méthode de mécanique classique d'obtention de certaines coordonnées internes pour une molécule semi-rigide vibrante, les coordonnées normales Qk. Les coordonnées normales décomposent les mouvements classiques de vibrations de la molécule et permettent ainsi d'obtenir des amplitudes vibrationnelles des atomes en fonction du temps. On postule, dans la méthode GF de Wilson, que l'énergie cinétique moléculaire est due seulement aux vibrations harmoniques des atomes, c'est-à-dire que l'énergie globale de rotation et translation est ignorée. Les coordonnées normales apparaissent aussi dans la description quantique des mouvements de vibration de la molécule et dans le couplage de Coriolis entre rotations et vibrations. (fr) |
| rdfs:label | GF method (en) Méthode GF (fr) |
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