Resumo

ELKAHWAGY, Nagat; ISMAIL, Atif; MAIZE, S.M.A.  e  MAHMOUD, K.R.. Diffusion Monte Carlo study of actinide monohydrides and monofluorides. Rev. mex. fis. [online]. 2017, vol.63, n.3, pp.297-302. ISSN 0035-001X.

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.

Palavras-chave : Diffusion Monte Carlo method; actinide monohydrides; actinide monofluorides; bond length; dissociation energy; dipole moment.

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