Diffusion Monte Carlo study of actinide monohydrides and monofluorides

Authors

  • Nagat Elkahwagy.
  • Atif Ismail.
  • S.M.A. Maize
  • K.R. Mahmoud

Keywords:

Diffusion Monte Carlo method, actinide monohydrides, actinide monofluorides, bond length, dissociation energy, dipole moment

Abstract

Ground state total energies, bond lengths, bond dissociation energies, and dipole moments for early actinide monohydrides and monofluorides have been calculated by using the diffusion Monte Carlo (DMC) method with LC-BLYP functional. The calculated results are compared with previous theoretical calculations at various levels of theory. Our results show that the DMC method employing LC-BLYP functional at the optimal value of the range separation parameter is capable of providing a reasonable description of early actinide containing molecules and their bonding properties.

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Published

2017-01-01

How to Cite

[1]
Nagat Elkahwagy., Atif Ismail., S. Maize, and K. Mahmoud, “Diffusion Monte Carlo study of actinide monohydrides and monofluorides”, Rev. Mex. Fís., vol. 63, no. 3 May-Jun, pp. 297–0, Jan. 2017.

Issue

Vol. 63 No. 3 May-Jun (2017): Revista Mexicana de Física

Section

Articles

License

Authors retain copyright and grant the Revista Mexicana de Física right of first publication with the work simultaneously licensed under a CC BY-NC-ND 4.0 that allows others to share the work with an acknowledgement of the work's authorship and initial publication in this journal.