Calculation of the hydrogen molecule with a Weinbaum function, supplemented by a floating function

1978 ◽  
Vol 13 (3) ◽  
pp. 284-286
Author(s):  
M. N. Adamov ◽  
A. I. Razgonov ◽  
A. I. Ivanov
Keyword(s):  
Hydrogen Molecule ◽  
Floating Function

scholarly journals Precise description of single and double ionization of hydrogen molecule in intense laser pulses

2012 ◽  
Vol 137 (4) ◽  
pp. 044112 ◽  
Author(s):  
Mohsen Vafaee ◽  
Firoozeh Sami ◽  
Babak Shokri ◽  
Behnaz Buzari ◽  
Hassan Sabzyan
Keyword(s):  
Hydrogen Molecule ◽  
Laser Pulses ◽  
Double Ionization ◽  
Intense Laser ◽  
Precise Description ◽  
Intense Laser Pulses

EFFECTS OF COMPLEXING ON THE HOMOGENEOUS REDUCTION OF MERCURIC SALTS IN AQUEOUS SOLUTION BY MOLECULAR HYDROGEN

1956 ◽  
Vol 34 (10) ◽  
pp. 1372-1381 ◽  
Author(s):  
G. J. Korinek ◽  
J. Halpern
Keyword(s):  
Aqueous Solution ◽  
Molecular Hydrogen ◽  
Hydrogen Molecule ◽  
Bimolecular Reaction ◽  
Mercury Atom ◽  
Complexing Agents ◽  
Mercuric Ion ◽  
Rate Determining Step ◽  
Homogeneous Reduction

The effects of various complexing agents on the homogeneous reduction of mercuric salts by molecular hydrogen in aqueous solution were determined. In all cases the kinetics suggest that the rate-determining step is a bimolecular reaction between a mercuric ion or complex and a hydrogen molecule, probably leading to the formation of an intermediate mercury atom. The reactivity of various mercuric complexes was found to decrease in the following order: HgSO4 > Hg++ > HgAc2, HgPr2 > HgCl2 > HgBr2 > Hg(EDA)2++. Addition of anions such as OH−, CO3=, Ac−, Pr−, and Cl−, in excess of the amounts required to form stable mercuric complexes, was found to increase the rate. An interpretation of these effects is given.

scholarly journals H2 Transformations on Graphene Supported Palladium Cluster: DFT-MD Simulations and NEB Calculations

Catalysts ◽  
2020 ◽  
Vol 10 (11) ◽  
pp. 1306
Author(s):  
Francesco Ferrante ◽  
Antonio Prestianni ◽  
Marco Bertini ◽  
Dario Duca
Keyword(s):  
Atomic Hydrogen ◽  
Density Functional ◽  
Hydrogen Molecule ◽  
Md Simulations ◽  
Vacant Site ◽  
Functional Theory ◽  
H2 Adsorption ◽  
Palladium Cluster ◽  
Supported Palladium ◽  
Dynamics Simulations

Molecular dynamics simulations based on density functional theory were employed to investigate the fate of a hydrogen molecule shot with different kinetic energy toward a hydrogenated palladium cluster anchored on the vacant site of a defective graphene sheet. Hits resulting in H2 adsorption occur until the cluster is fully saturated. The influence of H content over Pd with respect to atomic hydrogen spillover onto graphene was investigated. Calculated energy barriers of ca. 1.6 eV for H-spillover suggest that the investigated Pd/graphene system is a good candidate for hydrogen storage.

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