Energy and charge transfer in ionized argon coated water clusters

2013 ◽  
Vol 139 (21) ◽  
pp. 214308 ◽  
Author(s):  
J. Kočišek ◽  
J. Lengyel ◽  
M. Fárník ◽  
P. Slavíček
Keyword(s):  
Charge Transfer ◽  
Water Clusters

Computer simulation of water clusters containing an H2O–O2 charge-transfer complex

1997 ◽  
Vol 93 (16) ◽  
pp. 2781-2785 ◽  
Author(s):  
D. H. V. Dos Santos ◽  
S. J. Vaughn ◽  
E. V. Akhmatskaya ◽  
M. A. Vincent ◽  
A. J. Masters
Keyword(s):  
Computer Simulation ◽  
Charge Transfer ◽  
Charge Transfer Complex ◽  
Water Clusters

Electron solvation in water clusters following charge transfer from iodide

2005 ◽  
Vol 123 (23) ◽  
pp. 231102 ◽  
Author(s):  
Jan R. R. Verlet ◽  
Aster Kammrath ◽  
Graham B. Griffin ◽  
Daniel M. Neumark
Keyword(s):  
Charge Transfer ◽  
Water Clusters ◽  
Electron Solvation

Analysis of hydrogen bond energies and hydrogen bonded networks in water clusters (H2O)20 and (H2O)25 using the charge-transfer and dispersion terms

2014 ◽  
Vol 16 (23) ◽  
pp. 11310-11317 ◽  
Author(s):  
Suehiro Iwata
Keyword(s):  
Hydrogen Bond ◽  
Charge Transfer ◽  
Water Clusters ◽  
Water Molecules ◽  
Bond Energies ◽  
Dispersion Terms ◽  
Relationship Of ◽  
The Relationship ◽  
Hydrogen Bond Energies ◽  
Hydrogen Bonded

The relationship of the charge-transfer and dispersion terms with the O–O length for every pair of hydrogen bonded water molecules in the isomers of (H2O)17–(H2O)21.

Charge Transfer and OH Vibrational Frequency Red Shifts in Nitrate−Water Clusters

2008 ◽  
Vol 112 (15) ◽  
pp. 3391-3398 ◽  
Author(s):  
Sai G. Ramesh ◽  
Suyong Re ◽  
James T. Hynes
Keyword(s):  
Charge Transfer ◽  
Vibrational Frequency ◽  
Water Clusters

Charge separation and charge transfer to solvent in NaCl–water clusters

2004 ◽  
Vol 399 (1-3) ◽  
pp. 200-205 ◽  
Author(s):  
S.S.M.C. Godinho ◽  
P. Cabral do Couto ◽  
B.J. Costa Cabral
Keyword(s):  
Charge Transfer ◽  
Charge Separation ◽  
Water Clusters

Study of charge transfer in FeTi

1983 ◽  
Vol 41 ◽  
pp. 296-297
Author(s):  
J. Taft∅
Keyword(s):  
Charge Transfer ◽  
Charge Distribution ◽  
Electron Scattering ◽  
Periodic System ◽  
Electron Distribution ◽  
Scattering Amplitude ◽  
Transition Elements ◽  
Hartree Fock ◽  
Cscl Structure ◽  
The Right

It is well known that for reflections corresponding to large interplanar spacings (i.e., sin θ/λ small), the electron scattering amplitude, f, is sensitive to the ionicity and to the charge distribution around the atoms. We have used this in order to obtain information about the charge distribution in FeTi, which is a candidate for storage of hydrogen. Our goal is to study the changes in electron distribution in the presence of hydrogen, and also the ionicity of hydrogen in metals, but so far our study has been limited to pure FeTi. FeTi has the CsCl structure and thus Fe and Ti scatter with a phase difference of π into the 100-ref lections. Because Fe (Z = 26) is higher in the periodic system than Ti (Z = 22), an immediate “guess” would be that Fe has a larger scattering amplitude than Ti. However, relativistic Hartree-Fock calculations show that the opposite is the case for the 100-reflection. An explanation for this may be sought in the stronger localization of the d-electrons of the first row transition elements when moving to the right in the periodic table. The tabulated difference between fTi (100) and ffe (100) is small, however, and based on the values of the scattering amplitude for isolated atoms, the kinematical intensity of the 100-reflection is only 5.10-4 of the intensity of the 200-reflection.

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