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Showing 1 to 20 of 105 for “"Anharmonic"”.
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Investigating anharmonic effects in condensed matter systems
… work done on the calculation of the effects of anharmonic nuclear motion on the properties of solid materials from first principles. Such anharmonic effects can be significant in many cases. A vibrational self-consistent field (VSCF) method is used as the basis for these calculations, which is …
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Accelerating vibrational free energy calculations for anharmonic crystals
This thesis presents a study of vibrational modelling of periodic solids, focussing in particular on vibrational self-consistent field theory (VSCF). Firstly, the mathematical framework within which vibrational modelling takes place is detailed. The approximations which must be made are introduced, …
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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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The Energy Transport Properties of One-Dimensional Anharmonic Lattices
Made available in DSpace on 2014-12-10T20:13:42Z (GMT). No. of bitstreams: 1 7412119.pdf: 4539550 bytes, checksum: 15f99092d9302b757d8605c30e00b4ce (MD5) Previous issue date: 1973
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Anharmonic Acoustic Technique for Detection of Surface-bound Particles
… particles on a resonator, is termed as the anharmonic detection technique (ADT). A feasibility study with Bacillus subtilis spores in phosphate buffer saline (PBS) is carried out successfully where the modeling and experimental results with SCPM are successfully reproduced. A detection limit …
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Anharmonic vibrational many-body theory for molecules and extended systems
Submission original under an indefinite embargo labeled 'Open Access'. The submission was exported from vireo on 2023-04-12 without embargo terms
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Thermodynamic properties of solid helium using an anharmonic anisotropic continuum model
Submitted by Carolyn Mead (cmead2@illinois.edu) on 2011-06-20T21:45:10Z No. of bitstreams: 1 1980_berker.pdf: 2694478 bytes, checksum: b2290d8a1d4c61c040e39e82cedd56e9 (MD5)
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Femtosecond wavevector overtone spectroscopy of anharmonic lattice dynamics in ferroelectric crystals
Thesis (Ph. D.)--Massachusetts Institute of Technology, Dept. of Chemistry, 1997.
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Calculations of Equilibrium Anharmonic Properties in Bravais Lattices With Application to the Wigner Electron Solid
Made available in DSpace on 2015-05-12T21:41:48Z (GMT). No. of bitstreams: 2 license.txt: 4848 bytes, checksum: 96035ab3f5e1c23cc7138a224ce498bd (MD5) 6901376.PDF: 4748318 bytes, checksum: b229e0f4267a7a4498ac71c83d91b5f1 (MD5) Previous issue date: 1968
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How life uses sound to reorganise matter: The role of anharmonic phonon exchange in enzyme catalysis
… model of a substrate molecule based upon anharmonic quantum vibrational modes (molecular phonons) will predict phase transition dynamics due to the presence of the appropriate enzyme. A molecular phonon is one particular individualised wave pattern in the locations of atomic nuclei from …
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Anharmonic Helmholtz free energy to O(lambdaâ ´) in the non- leading term approximation /|nby Leslie Wilk. -- 260 St. Catharines, Ont. : [s. n.],
Expressions for the anharmonic Helmholtz free energy contributions up to o( f ) ,valid for all temperatures, have been obtained using perturbation theory for a c r ystal in which every atom is on a site of inversion symmetry. Numerical calculations have been carried out in the high temperature …
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Diagrammatic theories for the vibrational many-body problem
Anharmonic vibrational many-body methods are developed for and applied to small molecules and extended systems in a bound potential energy surface (PES). Diagrammatically size-consistent and basis-set-free vibrational coupled-cluster (XVCC) theory for both zero-point energies and transition …
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Modulation of Incommensurately Modulated Structures Studied by the Maximum Entropy Method
… suggest that the modulation of harmonic ADPs, anharmonic ADPs and its modulation form an intrinsic part of incommensurately modulated structures. We have shown that with a data set of certain resolution and satellite reflections of higher order, the inclusion of modulation of harmonic ADPs, the …
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The activity and dynamics of enzymes
… internal flexibility, or the activation of anharmonic motions, for catalytic activity. However, in general, the timescales and forms of the functionally important motions coupled to progress along the reaction pathway remain poorly understood. A number of biophysical studies have shown that …
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Theoretical Investigation of the Structure and Vibrational Frequencies of Water and Methanol Complexes
… been calculated and corrected for the effects of anharmonicity by several methods, two of which are original. The first new method fits a Morse potential function to the energy computed along each normal mode. A second new method is based on fitting a quartic polynomial to energies computed along …
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On the formulation and the calculation of the harmonic contributions to the Debye-Waller factor in metals (sodium)
The algebraic expressions for the anharmonic contributions to the Debye-Waller factor up to 0(A ) and 0 L% ) £ where ^ is the scattering wave-vector] have been derived in a form suitable for cubic metals with small ion cores where the interatomic potential extends to many neighbours. This has been …
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The X-ray Debye temperature of solid krypton
… agreement with existing quasi-harmonic and anharmonic theories, but suggest that further refinement is needed in the anharmonic theories. These results are also in general agreement with other thermodynamic data on solid krypton obtained by a diversity of experiments, including heat capacity …
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