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Showing 1 to 2 of 2 for “"Anharmonic vibrations"”.
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Diagrammatic many-body methods for anharmonic molecular vibrational properties
… computing the energies and other properties of anharmonic vibrations have been developed based on the Dyson equation formalism for the single-particle vibrational Green's function and the many-body perturbation theory for the total zero-point energy. Unlike similar methods based on the …
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Vibrational many-body methods for molecules and extended systems
… developed that can account for the effects of anharmonicity in the potential energy surfaces (PESs) on energies and other observable properties. For molecules, we present a general scheme to calculate anharmonic vibrational frequencies and vibrationally-averaged structures along with …