Zhurnal Vychislitel'noi Matematiki i Matematicheskoi Fiziki
RUS  ENG    JOURNALS   PEOPLE   ORGANISATIONS   CONFERENCES   SEMINARS   VIDEO LIBRARY   PACKAGE AMSBIB  
General information
Latest issue
Archive
Impact factor

Search papers
Search references

RSS
Latest issue
Current issues
Archive issues
What is RSS



Zh. Vychisl. Mat. Mat. Fiz.:
Year:
Volume:
Issue:
Page:
Find






Personal entry:
Login:
Password:
Save password
Enter
Forgotten password?
Register


Zh. Vychisl. Mat. Mat. Fiz., 2019, Volume 59, Number 8, Page 1419 (Mi zvmmf10942)  

A novel identification of the Extended-Rydberg potential energy function

S. A. Surulerea, M. Y. Shatalova, A. C. P. G. Mkolesiaa, J. O. Ehigieb

a Department of Mathematics and Statistics, Tshwane University of Technology, Pretoria 0001, Republic of South Africa
b Department of Mathematics and Statistics, University of Lagos, Akoka 100213, Nigeria

Abstract: The Extended-Rydberg potential has wide applicability in determining the properties of diatomic molecules. In this paper, we estimate the Extended-Rydberg potential using a novel approach based on the objective least square functions of differential, integral-differential and integral approaches for the estimation of the potential. Interesting research results are obtained as the numerical differentiation (differential approach), integration (integral-differential and integral approach) are in agreement with the experimental data sets of gold atoms. It is a well-known fact that the more parameters a semiempirical interatomic potential has, the more flexible and accurate it is for experimental curve fitting but it takes longer computational time. We establish via CPU time the efficiency and novelty of our approach for the five-parameter Extended-Rydberg potential.

Key words: interatomic potentials, least squares, Murrell–Sorbie, objective least squares function.

DOI: https://doi.org/10.1134/S0044466919080155


English version:
Computational Mathematics and Mathematical Physics, 2019, 59:8, 1351–1360

Bibliographic databases:

Received: 29.12.2018
Revised: 29.12.2018
Accepted:10.04.2019
Language:

Citation: S. A. Surulere, M. Y. Shatalov, A. C. P. G. Mkolesia, J. O. Ehigie, “A novel identification of the Extended-Rydberg potential energy function”, Zh. Vychisl. Mat. Mat. Fiz., 59:8 (2019), 1419; Comput. Math. Math. Phys., 59:8 (2019), 1351–1360

Citation in format AMSBIB
\Bibitem{SurShaMko19}
\by S.~A.~Surulere, M.~Y.~Shatalov, A.~C.~P.~G.~Mkolesia, J.~O.~Ehigie
\paper A novel identification of the Extended-Rydberg potential energy function
\jour Zh. Vychisl. Mat. Mat. Fiz.
\yr 2019
\vol 59
\issue 8
\pages 1419
\mathnet{http://mi.mathnet.ru/zvmmf10942}
\crossref{https://doi.org/10.1134/S0044466919080155}
\elib{https://elibrary.ru/item.asp?id=39149035}
\transl
\jour Comput. Math. Math. Phys.
\yr 2019
\vol 59
\issue 8
\pages 1351--1360
\crossref{https://doi.org/10.1134/S0965542519080153}
\isi{http://gateway.isiknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&DestLinkType=FullRecord&DestApp=ALL_WOS&KeyUT=000487804000012}
\scopus{https://www.scopus.com/record/display.url?origin=inward&eid=2-s2.0-85073340108}


Linking options:
  • http://mi.mathnet.ru/eng/zvmmf10942
  • http://mi.mathnet.ru/eng/zvmmf/v59/i8/p1419

    SHARE: VKontakte.ru FaceBook Twitter Mail.ru Livejournal Memori.ru


    Citing articles on Google Scholar: Russian citations, English citations
    Related articles on Google Scholar: Russian articles, English articles
  • Журнал вычислительной математики и математической физики Computational Mathematics and Mathematical Physics
    Number of views:
    This page:60

     
    Contact us:
     Terms of Use  Registration to the website  Logotypes © Steklov Mathematical Institute RAS, 2021