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Showing 1 to 9 of 9 for “"Morse Potential"”.
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Application of [Lambda] to the fourth perturbation theory in calculating the equation of state of rare gas solids and fcc metals
… Cu, Ag, Au, Al, and Pb. The LennardJones and the Morse potential were each used to represent the atomic interactions for the rare gas solids, and only the Morse potential was used for the fcc metals. The thermodynamic properties obtained from the A4 equation of state with the Lennard-Jones …
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A semi-classical model of proton tunnelling in hydrogen-bonded compounds
Two back-to-back Morse potentials are used to model the protonic potential in a hydrogen bond. A mathematical method is developed to obtain semi-classical solutions for the eigenvalues and eigenfunctions of the potential. Particular care is taken over the form of approximation used in the vicinity …
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Quantum Mechanical Study of Spin-Forbidden Reactions in Organometallic Catalysis and Astrochemistry
… formation, as well as the derivation of the Morse empirical potential from an electrostatic model. In the first part, the role of triplet electronic state in spin-accelerated iron-catalyzed C(sp2)-H bond activation in a-benzoquinoline molecule is studied. The C-H activation facilitated by the …
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Probing weakly bound long-range Rydberg molecules by quantum beating experiments in rubidium vapor
… able to extract vibrational constants for three potential wells and calculate their dissociation energies and potential energy curves using Morse potential. Despite the fact that there are no direct results published in the literature associated with $s$ and $d$ states at our principal quantum …
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Theoretical Investigation of the Structure and Vibrational Frequencies of Water and Methanol Complexes
… 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 each normal mode. In cases where the quartic potential function is not very different …
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Molecular dynamic simulation of pool boiling process
… the study of boiling process. Using approximate potentials, methodology of molecular dynamics simulation applied to boiling process was presented. The results may be improved with the use of more sophisticated description of molecular interactions, increasing domain size and time of the …
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Phonon dispersion curves and atomic mean square displacement for several fcc and bcc materials
… and seven fcc transition metals. The model potentials we have used include the Morse, modified Morse, and Rydberg potentials. In general the results obtained from the Green's function method are in the best agreement with experiment. However, this improvement is mostly qualitative and the …
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Development of physical models for the mesoscopic simulation of gas-surface interactions
… interaction is represented in the model using a Morse potential, which allows for the desorption process to be directly modeled as a transition from bound to free (continuum) state. The PDOS is an important input within the phonon-induced desorption (PID) model, which is a property of the …
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Thermodynamic modeling of martensitic transformations in shape memory alloys.
… part of this work, an effective interaction potential (EIP) model is developed for the SMA AuCd. EIPs are atomic interaction potentials that are explicit functions of temperature. In particular, the Morse pair potential is used and its adjustable coefficients are taken to be temperature …