scholarly journals Hydration shell structure of the OH−(H2O)n=1–15 clusters from a model potential energy function

2000 ◽  
Vol 113 (19) ◽  
pp. 8521-8530 ◽  
Author(s):  
Alice Vegiri ◽  
Sergei V. Shevkunov
Keyword(s):  
Potential Energy ◽  
Energy Function ◽  
Shell Structure ◽  
Hydration Shell ◽  
Potential Energy Function ◽  
Model Potential

A Model Potential Energy Function for Systems Containing Al, Ga, and As Atoms

1990 ◽  
Vol 157 (2) ◽  
pp. K77-K82 ◽  
Author(s):  
T. Takai ◽  
T. Halicioglu ◽  
W. A. Tiller
Keyword(s):  
Potential Energy ◽  
Energy Function ◽  
Potential Energy Function ◽  
Model Potential

PREDICTION OF THE TRANSPORT PROPERTIES OF SF6 WITH O2, CO2, CF4, N2 AND CH4 MIXTURES AT LOW DENSITY BY THE INVERSION METHOD (PART II)

2004 ◽  
Vol 03 (01) ◽  
pp. 69-90 ◽  
Author(s):  
BEHZAD HAGHIGHI ◽  
ALIREZA HASSANI DJAVANMARDI ◽  
MOHAMAD MEHDI PAPARI ◽  
MOHSEN NAJAFI
Keyword(s):  
Potential Energy ◽  
Diffusion Coefficients ◽  
Potential Energy Function ◽  
Model Potential ◽  
Inversion Method ◽  
Low Density ◽  
Initial Model ◽  
Lennard Jones ◽  
Inversion Procedure ◽  
And Diffusion

Viscosity and diffusion coefficients for five equimolar binary gas mixtures of SF 6 with O 2, CO 2, CF 4, N 2 and CH 4 gases are determined from the extended principle of corresponding states of viscosity by the inversion technique. The Lennard–Jones 12-6 (LJ 12-6) potential energy function is used as the initial model potential required by the technique. The obtained interaction potential energies from the inversion procedure reproduce viscosity within 1% and diffusion coefficients within 5%.

Ab initio potential energy function for the dynamics of the fluoronium ion

1993 ◽  
Vol 47 (5) ◽  
pp. 335-373 ◽  
Author(s):  
F. A. Gianturco ◽  
E. Buonomo ◽  
E. Semprini ◽  
F. Stefani ◽  
Amadeo Palma
Keyword(s):  
Potential Energy ◽  
Ab Initio ◽  
Energy Function ◽  
Potential Energy Function
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