Forces in Molecules. III. Analysis of an Empirical Potential Function

1963 ◽  
Vol 39 (12) ◽  
pp. 3316-3321 ◽  
Author(s):  
William L. Clinton ◽  
Sandra D. Frattali
Keyword(s):  
Potential Function ◽  
Empirical Potential

ADSORPTION AND DIFFUSION OF Si ON THE Si(001): AN EMPIRICAL POTENTIAL CALCULATION

2002 ◽  
Vol 16 (04) ◽  
pp. 621-629 ◽  
Author(s):  
JUN CAI ◽  
JIAN-SHENG WANG
Keyword(s):  
Potential Function ◽  
Binding Sites ◽  
Surface Adsorption ◽  
First Principle ◽  
Empirical Potential ◽  
First Principle Calculations ◽  
Diffusion Paths ◽  
And Diffusion ◽  
Formation Energies ◽  
Diffusion Activation

A recently developed potential function for covalent materials (Phys. Stat. Sol.B212, 9 (1999)) is used to simulate the surface adsorption, and diffusion of Si adtom and ad-dimer on the Si(001) surface. We calculate the formation energies and diffusion activation energies of several possible binding sites. The predicted stable and metastable configurations and diffusion paths of Si ad-atom and Si ad-dimer on Si(001)-(2×1) surface are in agreement with that from the first principle calculations or experiments.

Potential Energy Curves of Alkali Halide Diatomic Molecules

1972 ◽  
Vol 27 (8-9) ◽  
pp. 1227-1228 ◽  
Author(s):  
M. M. Patel ◽  
V. B. Gohel
Keyword(s):  
Potential Energy ◽  
Potential Function ◽  
Ground State ◽  
Alkali Halide ◽  
Diatomic Molecules ◽  
Potential Energy Curves ◽  
Empirical Potential

Abstract R. K. R. curves have been constructed for the ground state of alkali halide diatomic molecules and compared with the well behaved empirical potential function. It is found that the modified form of Rittner's potential accurately reproduces the R. K. R. curves.

ON THE DISSOCIATION OF PbF AND BiF MOLECULES

1965 ◽  
Vol 43 (5) ◽  
pp. 829-835 ◽  
Author(s):  
Ran B. Singh ◽  
D. K. Rai
Keyword(s):  
Excited State ◽  
Potential Energy ◽  
Potential Function ◽  
Dissociation Energy ◽  
Ground States ◽  
Potential Energy Curves ◽  
Empirical Potential ◽  
Dissociation Energies

True potential energy curves have been calculated for the A and X states of BiF and PbF molecules using the Rydberg–Klein–Rees (R.K.R.) method as modified by Vanderslice et al. It has already been shown that by fitting an empirical potential function to the actual potential (R.K.R.) curve of a state we can obtain an idea of the correct dissociation energy of the molecule in that particular state. The three-parameter Lippincott function has been used for this purpose. The resulting dissociation energies for the ground states of PbF and BiF are (2.4 ± 0.2) eV and (2.60 ± 0.2) eV respectively. In PbF a large number of band systems are known, two of which show predissociation in the upper excited state. It has been found possible to account for both of these predissociations in PbF as being due to the A state of the molecule.

Variational EKE-calculations of rovibrational energies of the ozone molecule from an empirical potential function

2000 ◽  
Vol 316 (3-4) ◽  
pp. 271-279 ◽  
Author(s):  
Vl.G. Tyuterev ◽  
S.A. Tashkun ◽  
D.W. Schwenke ◽  
P. Jensen ◽  
T. Cours ◽  
...  
Keyword(s):  
Potential Function ◽  
Ozone Molecule ◽  
Empirical Potential ◽  
Rovibrational Energies
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