On the fallibility of variational calculations:Abinitioversus empirical potential energy functions for HCN

1991 ◽  
Vol 94 (7) ◽  
pp. 5040-5050 ◽  
Author(s):  
Alice M. Smith ◽  
William Klemperer ◽  
Kevin K. Lehmann
Keyword(s):  
Potential Energy ◽  
Energy Functions ◽  
Potential Energy Functions ◽  
Empirical Potential

Study of a Family of 40 Hydroxylated β-Cristobalite Surfaces Using Empirical Potential Energy Functions

2007 ◽  
Vol 111 (13) ◽  
pp. 5169-5177 ◽  
Author(s):  
Shikha Nangia ◽  
Nancy M. Washton ◽  
Karl T. Mueller ◽  
James D. Kubicki ◽  
Barbara J. Garrison
Keyword(s):  
Potential Energy ◽  
Energy Functions ◽  
Potential Energy Functions ◽  
Empirical Potential

A COMPARATIVE STUDY OF EMPIRICAL POTENTIAL ENERGY FUNCTIONS: APPLICATIONS TO SILICON MICROCLUSTERS

2004 ◽  
Vol 15 (03) ◽  
pp. 403-408 ◽  
Author(s):  
ŞAKIR ERKOÇ ◽  
KUNIO TAKAHASHI
Keyword(s):  
Potential Energy ◽  
Comparative Study ◽  
Linear Structure ◽  
Potential Functions ◽  
Energy Functions ◽  
Tetrahedral Structure ◽  
Potential Energy Functions ◽  
Empirical Potential ◽  
Triangular Structure

A comparative study has been performed for silicon microclusters, Si 3 and Si 4, considering fifteen different empirical potential energy functions. It has been found that only two of the empirical potential energy functions give linear structure more stable for Si 3, the remaining potential functions give triangular structure as more stable. In the case of Si 4 microclusters eight potential functions give open tetrahedral structure as more stable, two functions give perfect tetrahedral as more stable, three functions give square structure as more stable, and two functions give linear structure as more stable.

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