POTENTIAL ENERGY CURVES AND DISSOCIATION PRODUCTS OF THE K2 MOLECULE

1964 ◽  
Vol 42 (3) ◽  
pp. 452-457 ◽  
Author(s):  
D. K. Rai ◽  
A. N. Tripathi
Keyword(s):  
Potential Energy ◽  
Corresponding States ◽  
Potential Energy Curves ◽  
Potential Curve ◽  
Empirical Potential ◽  
Dissociation Energies ◽  
The One

A R.K.R.V. calculation has been performed for the [Formula: see text] and B1Πu state of the K2 molecule. By fitting an empirical potential curve to the known true potential curve (the one obtained by the R.K.R.V. method) the dissociation energies of the corresponding states can be estimated. These estimated values allow the states of the dissociated atom to be determined. We have used the four-parameter Lippincott and the five-parameter Hulburt–Hirschfelder functions to approximate the R.K.R.V. curves of the two states. The agreement between the curves is of the same type as already found in previous cases.

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.

Dissociation energies of LuD and SiCl molecules from experimental potential energy curves

1994 ◽  
Vol 74 (4) ◽  
Author(s):  
N. Rajamanickam ◽  
N. Dhuvaragaikannan ◽  
K. Raja Mohamed
Keyword(s):  
Potential Energy ◽  
Potential Energy Curves ◽  
Dissociation Energies

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.

scholarly journals Dissociation Energies, r-Centroids and Franck-Condon Factors of H2 and N2+ Astrophysical Important Molecules

2021 ◽  
Vol 8 (S1-Feb) ◽  
pp. 111-125
Author(s):  
Lingaraju K ◽  
Narasimhulu G ◽  
Bala Krishnaiah ◽  
Rama Gopal Mohan K ◽  
Ramesha M S
Keyword(s):  
Potential Energy ◽  
Ground State ◽  
Analytical Method ◽  
Potential Energy Curves ◽  
Dissociation Energies ◽  
Approximate Analytical Method ◽  
Condon Factors ◽  
Franck Condon ◽  
Good Agreement

The potential energy curves for the ground state of diatomic H2 and N2+ molecules are constructed techniques using the five-parameter H-H function. The estimated dissociation energies are 4.61 ± 0.1 eV and 8.70 ± 0.20 eV for H2 and N2+ respectively. The estimated D0 values are in good agreement with literature values. The r-Centroids and Franck-Condon factors for the bands of C1∏u → X1Σ+g of H2 and A2∏u1 → 4Σu+ X of N2+ molecules have been determined. The Franck-Condon factors are evaluated by the approximate analytical method of Jarmain and Fraser. The absence of the bands in these systems is explained.

scholarly journals Theoretical Study for Potential Energy Curves, Dissociation Energy and Molecular Properties for (LiH, H2, HF) Molecules

2015 ◽  
Vol 59 ◽  
pp. 137-146
Author(s):  
Adil Nameh Ayaash
Keyword(s):  
Binding Energy ◽  
Potential Energy ◽  
Electronic Properties ◽  
Ground State ◽  
Theoretical Study ◽  
Potential Energy Curves ◽  
Spectroscopic Constants ◽  
Electron Affinities ◽  
Dissociation Energies ◽  
Gaussian Program

A theoretical study has been carried out of calculating dissociation energies and potential energy curves (Deng-Fan potential and Varshni potential) and molecular parameters of of ground state of diatomic molecules (LiH, H2, HF). Dissociation energies and potential energy curves depended on spectroscopic constants (ωe, ωexe, re, α, μ, β ,) and our results has been compared with experimental results. Molecular and electronic properties as εHOMO, εLUMO, ionization potentials (IP), electron affinities (EA) and binding energy was performed by using B3P86/6-311++g** method and Gaussian program 03, the results is well in a agreement with that of other researchers.

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