Diffusion Monte Carlo study of actinide monohydrides and monofluorides

Diffusion Monte Carlo study of actinide monohydrides and monofluorides

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 theoret...

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Veröffentlicht in:Revista mexicana de física 2017-06, Vol.63 (3), p.297-302
Hauptverfasser: Elkahwagy, Nagat, Ismail, Atif, Maize, S.M.A., Mahmoud, K.R.
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creator Elkahwagy, Nagat
Ismail, Atif
Maize, S.M.A.
Mahmoud, K.R.
description 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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title Diffusion Monte Carlo study of actinide monohydrides and monofluorides
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