Binding Energy and Dipole Moment of Alkali Halide Molecules

1951 ◽  
Vol 19 (8) ◽  
pp. 1030-1035 ◽  
Author(s):  
Edmund S. Rittner
Keyword(s):  
Dipole Moment ◽  
Binding Energy ◽  
Alkali Halide

scholarly journals A Theoretical Study on the Formation, Binding Energy and Monomer Dipole Moment of Small Water Cluster Systems

2009 ◽  
Vol 7 ◽  
pp. 871-877 ◽  
Author(s):  
Handoko Setyo Kuncoro ◽  
Rachid Belkada ◽  
Melanie David ◽  
Hiroshi Nakanishi ◽  
Hideaki Kasai ◽  
...  
Keyword(s):  
Dipole Moment ◽  
Binding Energy ◽  
Water Cluster ◽  
Theoretical Study ◽  
Cluster Systems ◽  
Small Water

Empirical interionic potentials for alkali halide molecules

1984 ◽  
Vol 62 (6) ◽  
pp. 583-589 ◽  
Author(s):  
J. E. Szymanski ◽  
J. A. D. Matthew
Keyword(s):  
Binding Energy ◽  
Alkali Halide ◽  
Energy Functions ◽  
Gaussian Form ◽  
Potential Energy Functions ◽  
Dissociation Energies ◽  
Anharmonic Constant ◽  
Empirical Potentials ◽  
Repulsion Potential ◽  
Extreme Care

A systematic study of families of empirical internuclear potential energy functions based on the Rittner potential is presented for alkali halide molecules, and comparison is made with recent binding energy and anharmonic constant data. It is concluded that the Rittner formalism, however parameterized, is incapable of consistent prediction of several molecular properties simultaneously, and that the potential seems to be failing to model some aspect of the detailed bonding of the molecule. Inclusion of a Gaussian form of repulsion potential in the model gives excellent agreement for the dissociation energies, but in general extreme care must be taken when applying empirical potentials of the Rittner form to more complex systems such as ionized molecules or clusters.

Structure and Calculation of the Binding Energy of Gaseous Alkali Halide Dimers

1955 ◽  
Vol 23 (6) ◽  
pp. 1175-1176 ◽  
Author(s):  
Chester T. O'Konski ◽  
William I. Higuchi
Keyword(s):  
Binding Energy ◽  
Alkali Halide

Higher order molecular spectroscopic constants and dipole moment derivatives for diatomic alkali halides

1982 ◽  
Vol 60 (8) ◽  
pp. 1187-1192 ◽  
Author(s):  
J. Shanker ◽  
H. B. Agrawal
Keyword(s):  
Dipole Moment ◽  
Energy Level ◽  
Alkali Halide ◽  
Alkali Halides ◽  
Higher Order ◽  
Spectroscopic Constants ◽  
Quantum Mechanical ◽  
Vibrational Quantum Number ◽  
Derivatives Of ◽  
Level Analysis

Higher order molecular spectroscopic constants γe and βe are calculated for diatomic alkali halide molecules using new polarizabilities derived recently from the Seitz–Ruffa (SR) energy level analysis. The results for 20 alkali halide diatomic molecules are obtained using the Rittner potential and three forms of repulsion, viz. the Born–Mayer repulsion, the Hellmann repulsion, and the Born–Lande repulsion form. The dependence of the dipole moment on the vibrational quantum number is studied by evaluating the first and higher order derivatives of dipole moment using the SR energy level analysis. The results obtained are discussed and compared with the available experimental data as well as with quantum-mechanical results obtained by Matcha.

Electronic and structural properties of fluorene–thiophene copolymers as function of the composition ratio between the moieties: a theoretical study

2018 ◽  
Vol 20 (31) ◽  
pp. 20447-20458 ◽  
Author(s):  
L. Benatto ◽  
C. F. N. Marchiori ◽  
M. G. E. da Luz ◽  
M. Koehler
Keyword(s):  
Dipole Moment ◽  
Binding Energy ◽  
Theoretical Analysis ◽  
Structural Properties ◽  
Theoretical Study ◽  
Electronic Devices ◽  
Exciton Binding Energy ◽  
Molecular Structures ◽  
Composition Ratio ◽  
Electronic And Structural Properties

Through theoretical analysis, we study relevant properties of some molecular structures formed by oligothiophenes (T) and dioctylfluorenes (F) units, like the exciton binding energy (Eb) and dipole moment, important for the efficiency of different kinds of optical and electronic devices.

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