scholarly journals Obtaining the Varshni potential function using the 2-body Kaxiras-Pandey parameters

2009 ◽  
Vol 74 (12) ◽  
pp. 1423-1428 ◽  
Author(s):  
Teik-Cheng Lim
Keyword(s):  
Potential Function ◽  
Spectroscopic Data ◽  
Morse Potential ◽  
Short Range ◽  
Condensed Matter ◽  
Equal Energy ◽  
Parameter Conversion ◽  
Multi Body ◽  
Body Energy ◽  
Energy Portion

A generalized version of the Varshni potential function was adopted by Kaxiras and Pandey for describing the 2-body energy portion of multi-body condensed matter. The former's simplicity and resemblance to a Morse potential allows faster computation while the latter's greater number of parameters allows better curve-fitting of spectroscopic data. This paper shows one set of parameter conversion from the Varshni function to the 2-body portion of the Kaxiras-Pandey function, and vice versa two sets of parameter conversion. The latter two sets reveal good correlation between plotted curves, and were verified by the imposition of equal energy curvatures at equilibrium and equal energy integral from equilibrium to dissociation. These parameter conversions can also be attained more easily by equating the product of indices (for short range) and the summation of index reciprocals (for long range).

Relations between Varshni and Morse potential energy parameters

Open Physics ◽  
2009 ◽  
Vol 7 (1) ◽  
Author(s):  
Teik-Cheng Lim ◽  
Rajendra Udyavara
Keyword(s):  
Potential Energy ◽  
Force Constant ◽  
Morse Potential ◽  
Morse Function ◽  
Energy Integral ◽  
Equal Energy ◽  
Molecular Force ◽  
Parameter Conversion ◽  
Bond Stretching ◽  
Small Change

AbstractA set of relationships between the Morse and Varshni potential functions for describing covalent bondstretching energy has been developed by imposing equal force constant and equal energy integral. In view of the extensive adoption of Morse function in molecular force fields, this paper suggests two sets of parameter conversions from Varshni to Morse. The parameter conversion based on equal force constant is applicable for small change in bond length, while the parameter conversion based on equal energy integral is more applicable for significant bond-stretching. Plotted results reveal that the Varshni potential function is more suitable for describing hard bonds rather than soft bonds.

scholarly journals Atomic Migration Studies with X-Ray Photon Correlation Spectroscopy

2014 ◽  
Vol 2 ◽  
pp. 73-94 ◽  
Author(s):  
Markus Stana ◽  
Manuel Ross ◽  
Bogdan Sepiol
Keyword(s):  
Low Temperatures ◽  
Short Range ◽  
Short Range Order ◽  
Photon Correlation Spectroscopy ◽  
Condensed Matter ◽  
Correlation Spectroscopy ◽  
Atomic Scale ◽  
Photon Correlation ◽  
X Ray ◽  
Amorphous Systems

The new technique of atomic-scale X-ray Photon Correlation Spectroscopy (aXPCS) makesuse of a coherent X-ray beam to study the dynamics of various processes in condensed matter systems.Particularly atomistic migration mechanisms are still far from being understood in most of intermetallicalloys and in amorphous systems. Special emphasis must be given to the opportunity to measureatomistic diffusion at relatively low temperatures where such measurements were far out of reach withpreviously established methods. The importance of short-range order is demonstrated on the basis ofMonte Carlo simulations.

Rotational excitations of diatomic molecule with delta potential barrier

2018 ◽  
Vol 17 (04) ◽  
pp. 1850022
Author(s):  
Sonia Lumb ◽  
Shalini Lumb ◽  
Vinod Prasad
Keyword(s):  
Diatomic Molecule ◽  
Applied Field ◽  
Morse Potential ◽  
Short Range ◽  
Delta Function ◽  
Energy Spectra ◽  
Matrix Elements ◽  
Delta Potential ◽  
Homonuclear Diatomic Molecule ◽  
Delta Functions

The interatomic interactions in a diatomic molecule can be fairly modeled by the Morse potential. Short range interactions of the molecule with the neighboring environment can be analyzed by modifying this potential by delta functions. Energy spectra and radial matrix elements have been calculated using an accurate nine-point finite-difference method for such an interacting homonuclear diatomic molecule. The effect of the strength and position of a single delta function interaction on the alignment of this molecule has been studied. The dependence of alignment on the strength of applied field has also been analyzed.

Notizen: The Dipole Moment Function of HF Molecule Using Morse Potential

1977 ◽  
Vol 32 (8) ◽  
pp. 897-898 ◽  
Author(s):  
Y. K. Chan ◽  
B. S. Rao
Keyword(s):  
Wave Equation ◽  
Dipole Moment ◽  
Potential Function ◽  
Electric Dipole ◽  
Morse Potential ◽  
Moment Function ◽  
Matrix Elements ◽  
The Matrix ◽  
Vibration Rotation ◽  
Experimental Values

Abstract The radial Schrödinger wave equation with Morse potential function is solved for HF molecule. The resulting vibration-rotation eigenfunctions are then used to compute the matrix elements of (r - re)n. These are combined with the experimental values of the electric dipole matrix elements to calculate the dipole moment coefficients, M 1 and M 2.

scholarly journals A New Generalized Morse Potential Function for Calculating Cohesive Energy of Nanoparticles

Energies ◽  
2020 ◽  
Vol 13 (13) ◽  
pp. 3323 ◽  
Author(s):  
Omar M. Aldossary ◽  
Anwar Al Rsheed
Keyword(s):  
Potential Function ◽  
Cohesive Energy ◽  
Morse Potential ◽  
Attractive Force ◽  
Repulsive Interaction ◽  
Additional Parameter ◽  
Generalized Potential ◽  
The Stability ◽  
Experimental Values ◽  
Generalized Morse Potential

A new generalized Morse potential function with an additional parameter m is proposed to calculate the cohesive energy of nanoparticles. The calculations showed that a generalized Morse potential function using different values for the m and α parameters can be used to predict experimental values for the cohesive energy of nanoparticles. Moreover, the enlargement of the attractive force in the generalized potential function plays an important role in describing the stability of the nanoparticles rather than the softening of the repulsive interaction in the cases when m > 1.

A Quasi-Universal Internuclear Potential Energy Function for the Diatomic Halides

1970 ◽  
Vol 25 (12) ◽  
pp. 1932-1936
Author(s):  
Walter Yeranos
Keyword(s):  
Potential Energy ◽  
Potential Function ◽  
Energy Function ◽  
Morse Potential ◽  
Potential Energy Function ◽  
Internal Check ◽  
Dissociation Energies ◽  
Universal Correlation ◽  
Type V ◽  
Parameter Function

Abstract Taking into account the universal correlation of the force constants of halide bonds with their respective dissociation energies (excluding the fluorides), an internuclear potential energy function of the type V(r) = De (1-e-α(r-re))2 + β (1-δF,X) (r - re)2e-γ(r-re) has been proposed for the diatomic halides. α und β, in the latter are constants for a specific series, γ is determined from the rotational-vibrational constant αe, and the function reduces to the ordinary Morse potential function in the case of the fluorides. It, moreover, performs as well as the Hulburt-Hirschfelder 5-parameter function, and, unlike the latter, utilizes the anharmoni-city constant ωeXe as an internal check.

scholarly journals LEVEL REARRANGEMENT IN EXOTIC ATOMS AND QUANTUM DOTS

2007 ◽  
Vol 21 (22) ◽  
pp. 3765-3781 ◽  
Author(s):  
MONIQUE COMBESCURE ◽  
AVINASH KHARE ◽  
ASHOK K. RAINA ◽  
JEAN-MARC RICHARD ◽  
CAROLE WEYDERT
Keyword(s):  
Quantum Dots ◽  
Long Range ◽  
Short Range ◽  
Condensed Matter ◽  
Attractive Potential ◽  
Condensed Matter Physics ◽  
Exotic Atoms ◽  
Short Range Interaction ◽  
Range Interaction ◽  
Harmonic Confinement

A presentation and a generalization are given of the phenomenon of level rearrangement. This occurs when an attractive long-range potential is perturbed by a short-range attractive potential as its strength is increased. This phenomenon was first discovered in condensed matter physics and has also been studied in the physics of exotic atoms. A similar phenomenon occurs in a model that we propose, inspired by quantum dots, where a short-range interaction is added to a harmonic confinement.

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