Benchmark Theoretical Study of the π–π Binding Energy in the Benzene Dimer

2014 ◽  
Vol 118 (35) ◽  
pp. 7568-7578 ◽  
Author(s):  
Evangelos Miliordos ◽  
Edoardo Aprà ◽  
Sotiris S. Xantheas
Keyword(s):  
Binding Energy ◽  
Theoretical Study ◽  
Benzene Dimer

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

scholarly journals A theoretical study on the interaction of dinitrogen with rhodium

1994 ◽  
Vol 72 (3) ◽  
pp. 519-522
Author(s):  
T.H. Fang ◽  
M.L. McKee ◽  
S. D. Worley
Keyword(s):  
Binding Energy ◽  
Specific Surface ◽  
Ab Initio ◽  
Theoretical Study ◽  
Vibrational Frequencies ◽  
Surface Species ◽  
Ftir Studies ◽  
Future Work

Ab initio theoretical computations have been performed for RhN2, Rh+N2, Rh(N2)2, and Rh+(N2)2 species. The computed vibrational frequencies and binding-energy trends are in qualitative accord with prior FTIR studies of N2 interacting with supported Rh films. Computations of the type described herein should be useful in aiding the assignment of observed infrared bands to specific surface species in future work.

Electronic Structure of Bimetallic FemAln (m+n=6) Clusters

2009 ◽  
Vol 79-82 ◽  
pp. 1333-1336 ◽  
Author(s):  
Shou Gang Chen ◽  
Wei Wei Sun ◽  
Shuai Qin Yu ◽  
Xun Jun Yin ◽  
Yan Sheng Yin
Keyword(s):  
Electronic Structure ◽  
Binding Energy ◽  
Ionization Potential ◽  
Electronic Structures ◽  
Cluster Model ◽  
Theoretical Study ◽  
Finite Size ◽  
Vertical Ionization Potential ◽  
Stable Clusters ◽  
Insight Into

Theoretical study on the electronic structure of small FemAln(m+n=6) clusters has been carried out at the BPW91 level, and the electronic structures, binding energy and vertical ionization potential of clusters were evaluated. For the stable clusters, the iron atoms gather together and form a maximum of Fe-Fe bonds, and the aluminum atoms locate around Fe core with a maximum of Fe-Al bonds. The binding energy and vertical ionization potential show that the Fe5Al, Fe4Al2 and Fe3Al3 clusters have higher stability, which results provide insight into the properties of iron-aluminides can be obtained from a finite size cluster model.

Binding energy and structure of the ground, first electronic and ion states of p-methoxyphenethylamine(H2O)1 isomers: a combined experimental and theoretical study

2001 ◽  
Vol 271 (1-2) ◽  
pp. 55-69 ◽  
Author(s):  
Iñigo Unamuno ◽  
José A Fernández ◽  
Carlos Landajo ◽  
Asier Longarte ◽  
Fernando Castaño
Keyword(s):  
Binding Energy ◽  
Theoretical Study

Core level binding energy shifts and polarization screening: A combined experimental and theoretical study of argon clusters

1996 ◽  
Vol 104 (5) ◽  
pp. 1846-1854 ◽  
Author(s):  
O. Björneholm ◽  
F. Federmann ◽  
F. Fössing ◽  
T. Möller ◽  
P. Stampfli
Keyword(s):  
Binding Energy ◽  
Theoretical Study ◽  
Core Level ◽  
Argon Clusters ◽  
Core Level Binding Energy
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