scholarly journals IMPROVEMENT OF THE DISSOCIATION ENERGY OF THE HYDROGEN MOLECULE (PART ONE)

2018 ◽  
Author(s):  
Joël Hussels ◽  
Christian Jungen ◽  
Shui-Ming Hu ◽  
Lei-Gang Tao ◽  
Frederic Merkt ◽  
...  
Keyword(s):  
Dissociation Energy ◽  
Hydrogen Molecule

Dissociation energy of the hydrogen molecule

1992 ◽  
Vol 68 (14) ◽  
pp. 2149-2152 ◽  
Author(s):  
A. Balakrishnan ◽  
V. Smith ◽  
B. Stoicheff
Keyword(s):  
Dissociation Energy ◽  
Hydrogen Molecule

The Interaction of Excited Helium and Hydrogen Atoms

1929 ◽  
Vol 25 (4) ◽  
pp. 445-453 ◽  
Author(s):  
H. Jones
Keyword(s):  
Dissociation Energy ◽  
Hydrogen Molecule ◽  
Good Description ◽  
Order Perturbation ◽  
Hydrogen Atoms ◽  
First Order ◽  
Molecular Formation ◽  
Order Of Magnitude ◽  
Excited Helium ◽  
First Order Perturbation

The work of Heitler and London has shown that the first order perturbation energies of two atoms taken as a function of the separation between the nuclei gives a fairly good description of the behaviour of the atoms with regard to possible molecular formation. For example, the dissociation energy of the hydrogen molecule calculated in this way is of the same order of magnitude as the accepted observed value, being in fact about 25% too small. The theory has been generalised by Heitler, and also by London and others, to the case where each atom contains many electrons, but detailed calculations do not appear to have been made for systems more complex than that of two hydrogen atoms.

Lower Bound for the Dissociation Energy of the Hydrogen Molecule

1969 ◽  
Vol 51 (4) ◽  
pp. 1417-1419 ◽  
Author(s):  
W. Kolos ◽  
L. Wolniewicz
Keyword(s):  
Lower Bound ◽  
Dissociation Energy ◽  
Hydrogen Molecule

scholarly journals IMPROVEMENT OF THE DISSOCIATION ENERGY OF THE HYDROGEN MOLECULE (PART TWO)

2018 ◽  
Author(s):  
Nicolas Hoelsch ◽  
Christian Jungen ◽  
Wim Ubachs ◽  
Edcel Salumbides ◽  
K.S.E. Eikema ◽  
...  
Keyword(s):  
Dissociation Energy ◽  
Hydrogen Molecule

scholarly journals Hydrogenation of Substituted Fullerenes – a DFT Study

2017 ◽  
Vol 6 (2) ◽  
pp. 139
Author(s):  
K. Muthukumar ◽  
M. Sankaran ◽  
B. Viswanathan
Keyword(s):  
Hydrogen Storage ◽  
Dissociation Energy ◽  
Density Functional ◽  
Hydrogen Molecule ◽  
Carbon Materials ◽  
Fullerene Molecule ◽  
Density Functional Theory Calculations ◽  
Model Systems ◽  
The Density Functional Theory ◽  
Forms Of Carbon

Hydrogen storage by carbon materials is a topic of current interest. In order to exploit fullerenes as one of the new forms of carbon for hydrogen storage, it is shown that an activator for hydrogen is necessary in the fullerene network. Even though one can generate stoichiometric hydrides the formation of such hydrides have to be established. In this present study we have examined what type of species on carbon surfaces may be able to activate hydrogen molecule and lead to hydride formation. The Density Functional Theory calculations have been carried out on some typical model systems wherein the fullerene molecule is substituted in the network with heteroatoms like N, P and S and the reduction in the dissociation energy of hydrogen molecule is considered as a measure of the ability to hydride the carbon materials. On the basis of the reduction in the dissociation energy for the hydrogen molecule it was shown that heteroatom substitution in the fullerene net work may be suitable for the activation and dissociation of hydrogen molecule.

scholarly journals Nonadiabatic QED Correction to the Dissociation Energy of the Hydrogen Molecule

2019 ◽  
Vol 122 (10) ◽  
Author(s):  
Mariusz Puchalski ◽  
Jacek Komasa ◽  
Paweł Czachorowski ◽  
Krzysztof Pachucki
Keyword(s):  
Dissociation Energy ◽  
Hydrogen Molecule

scholarly journals Dissociation Energy of the Hydrogen Molecule at 10−9 Accuracy

2018 ◽  
Vol 121 (1) ◽  
Author(s):  
C.-F. Cheng ◽  
J. Hussels ◽  
M. Niu ◽  
H. L. Bethlem ◽  
K. S. E. Eikema ◽  
...  
Keyword(s):  
Dissociation Energy ◽  
Hydrogen Molecule
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