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QMC Calculations of Total Energy and Bond Length of Some Polyatomic Organic Molecules

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Abstract:

This paper aims at determining the total energy and bond lengths of some polyatomic organic molecules, using quantum Monte Carlo (QMC) CASINO-code. The QMC code employed the VMC and DMC methods in the computations with emphasis on DMC, and using Slater-Jastrow trial wave-function formed from Hartree-Fock orbitals. The calculated results show that our reported values are in good agreement with the experimental values of both Hehre et al., and Linus Pauling. The total energies obtained in this study are 6 significant figures more accurate than those of previous studies.

Info:

Periodical:
International Letters of Chemistry, Physics and Astronomy (Volume 64)
Pages:
63-68
DOI:
https://doi.org/10.18052/www.scipress.com/ILCPA.64.63
Citation:
S. A. Ekong and D. A. Oyegoke, "QMC Calculations of Total Energy and Bond Length of Some Polyatomic Organic Molecules", International Letters of Chemistry, Physics and Astronomy, Vol. 64, pp. 63-68, 2016
Online since:
Feb 2016
Authors:
Sylvester A. Ekong, David A. Oyegoke
Keywords:
Casino-Code, DMC, Polyatomic Molecules, QMC, VMC
Export:
RIS, BibTeX, Text
Distribution:
Open Access

Creative Commons License
This work is licensed under a
Creative Commons Attribution 4.0 International License

References:

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