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

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

THEORETICAL STUDY OF HIGHLY DOPED HETEROFULLERENES EVOLVED FROM THE D6h SYMMETRY C36 CAGE

2013 ◽  
Vol 12 (07) ◽  
pp. 1350067
Author(s):  
F. NADERI ◽  
M. R. MOMENI ◽  
F. A. SHAKIB
Keyword(s):  
Charge Transfer ◽  
Hydrogen Storage ◽  
Electronic Properties ◽  
Vibrational Frequency ◽  
Theoretical Study ◽  
Binding Energies ◽  
Triplet States ◽  
Electronic Excitations ◽  
Singlet And Triplet States ◽  
Homo Lumo

The structural stabilities and electronic properties of singlet and triplet states C 24X12 heterofullerenes where X = B , Al , C , Si , N , and P are probed at the B3LYP/6-31+G* level of theory. Vibrational frequency calculations show that all of the systems are true minima. The calculated binding energies of heterofullerenes show C 24 B 12 and C 24 N 12 as the most stable heterofullerenes by 6.10 eV/atom and 5.63 eV/atom, respectively. While B , Al , N and P doping increase the conductivity of fullerene through decreasing its HOMO–LUMO gap, doping Si enhance its stability against electronic excitations via increasing the HOMO–LUMO gap. High charge transfer on the surfaces of our stable heterofullerenes, especially C 24 Al 12 followed by C 24 Si 12 and C 24 P 12, provokes further investigations on their possible application for hydrogen storage.

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.

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

Origin of Many-Body Vibrational Frequency Shifts in Water Clusters

2018 ◽  
Vol 122 (33) ◽  
pp. 6724-6735 ◽  
Author(s):  
Joseph P. Heindel ◽  
Elizabeth S. Knodel ◽  
Daniel P. Schofield
Keyword(s):  
Vibrational Frequency ◽  
Water Clusters ◽  
Many Body ◽  
Frequency Shifts ◽  
Vibrational Frequency Shifts
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