Abstract
Due to the mathematical similarities between the Dymond-Rigby-Smith (DRS) function with the conventional Lennard-Jones (LJ) functions, modification to the LJ indices is made herein in order to approximate the DRS energy curve. It is herein shown that the LJ(9-6) potential approximates well the DRS curve for interatomic distance shorter than the equilibrium distance. For interatomic distance longer than the equilibrium distance, a pair of LJ indices, based on the equal mean stretching energy, was found to give very good agreement with the DRS curve. Modification to the conventional LJ functions for describing the DRS energy, rather than the replacement of the LJ potentials with DRF function, allows numerous computational chemistry softwares to quantify the DRS energy with minimal hard-coding of their algorithms.
This is a preview of subscription content, log in via an institution to check access.
Similar content being viewed by others
References
Engler E.M., Andose J.D., Schleyer P.v.R.: J. Am. Chem. Soc. 95, 8005 (1973)
Lifson S., Hagler A.T., Dauber P.: J. Am. Chem. Soc. 101, 5111 (1979)
Brooks R., Bruccoleri R.E., Olafson B.D., States D.L., Swaminathan S., Karplus M.: J. Comput. Chem. 4, 187 (1983)
W.F. van Gunsterenm, H.J.C. Berendsen, Groningen Molecular Simulation (GROMOS) Library Manual
Clark M., Cramer R.D. III, van Opdenbosch N.: J. Comput. Chem. 10, 982 (1989)
Mayo S.L., Olafson B.D., Goddard W.A. III: J. Phys. Chem. 94, 8897 (1990)
Morley S.D., Abraham R.J., Haworth I.S., Jackson D.E., Saunders M.R., Vinter J.G.: J. Comput.-Aided Mol. Des. 5, 475 (1991)
Allured V.S., Kelly C.M., Landis C.R.: J. Am. Chem. Soc. 113, 1 (1991)
Rappe A.K., Casewit C.J., Colwell K.S., Goddard W.A. III, Skiff W.M.: J. Am. Chem. Soc. 114, 10024 (1992)
Cornell W.D., Cieplak P., Bayly C.I., Gould I.R., Merz K.M. Jr., Ferguson G.M., Spellmeyer D.C., Fox T., Caldwell J.W., Kollman P.A.: J.Am. Chem. Soc. 117, 5179 (1995)
P. Comba, T.W. Hambley, Molecular Modeling of Inorganic Compounds, 1st edn. (VCH, Weinheim 1995)
Damm W., Frontera A., Tirado-Rives J., Jorgensen W.L.: J. Comput. Chem. 18, 1955 (1997)
Allinger N.L.: J. Am. Chem. Soc. 99, 8127 (1977)
Allinger N.L., Yuh Y.H., Lii J.H.: J. Am. Chem. Soc. 111, 8551 (1989)
Hwang M.J., Stockfisch T.P., Hagler A.T.: J. Am. Chem. Soc. 116, 2515 (1994)
Dillen J.M.L.: J. Comput. Chem. 16, 595 (1995)
Allinger N.L., Chen K., Lii J.H.: J. Comput. Chem. 17, 642 (1996)
Damm W., Frontera A., Tirado-Rives J., Jorgensen W.L.: J. Comput.Chem. 18, 1955 (1997)
Barlow S., Rohl A.A., Shi S., Freeman C.M., O’Hare D.: J. Am. Chem. Soc. 118, 7578 (1996)
Dymond J.H., Rigby M., Smith E.B.: J. Chem. Phys. 42, 2801 (1965)
Lim T.C.: J. Math. Chem. 41, 135 (2007)
Lim T.C.: J. Math. Chem. 43, 1345 (2008)
Lim T.C.: MATCH Commun. Math. Comput. Chem. 59, 499 (2008)
Lim T.C.: J. Math. Chem. 41, 1573 (2007)
Lim T.C.: MATCH Commun. Math. Comput. Chem. 61, 313 (2009)
T.C. Lim , J. Theor. Comput. Chem. (accepted)
Author information
Authors and Affiliations
Corresponding author
Rights and permissions
About this article
Cite this article
Lim, TC. Approximation of the Dymond-Rigby-Smith potential function using the Lennard-Jones form. J Math Chem 46, 569–575 (2009). https://doi.org/10.1007/s10910-008-9482-4
Received:
Accepted:
Published:
Issue Date:
DOI: https://doi.org/10.1007/s10910-008-9482-4