Electronic structures of actinyl nitrate-triethyl phosphate complexes using the DV-DS method

Masaru Hirata, Rika Sekine, Jun Onoe, Hirohide Nakamatsu, T. Mukoyama, Kazuo Takeuchi, Shoichi Tachimori

Research output: Contribution to journalArticle

2 Citations (Scopus)

Abstract

Electronic structures of actinyl nitrate-triethyl phosphate complexes (AnO2(NO3)2·2TEP; An=U, Np, Pu) have been studied, using the relativistic discrete-variational Dirac-Slater molecular orbital method. On the extraction behavior of hexavalent actinyl nitrates, it is known that the distribution ratio decreases in the order U>Np>Pu when neutral organophosphorous agents are used as extractants. To elucidate this variation, the bonding nature between the actinide atom and the donor oxygen atom is examined. It is found that the extractability of the organophosphorous agents decrease with decreasing bond overlap population between the actinide atom and the donor oxygen atom of the extractant.

Original languageEnglish
Pages (from-to)128-132
Number of pages5
JournalJournal of Alloys and Compounds
Volume271-273
Publication statusPublished - Jun 12 1998

Fingerprint

Nitrates
Electronic structure
Phosphates
Actinoid Series Elements
Atoms
Actinides
Oxygen
Molecular orbitals
triethyl phosphate

Keywords

  • Actinyl nitrate
  • AnO(NO)·2TEP
  • DV-DS method
  • Electronic structure
  • Solvent extraction

ASJC Scopus subject areas

  • Metals and Alloys

Cite this

Hirata, M., Sekine, R., Onoe, J., Nakamatsu, H., Mukoyama, T., Takeuchi, K., & Tachimori, S. (1998). Electronic structures of actinyl nitrate-triethyl phosphate complexes using the DV-DS method. Journal of Alloys and Compounds, 271-273, 128-132.

Electronic structures of actinyl nitrate-triethyl phosphate complexes using the DV-DS method. / Hirata, Masaru; Sekine, Rika; Onoe, Jun; Nakamatsu, Hirohide; Mukoyama, T.; Takeuchi, Kazuo; Tachimori, Shoichi.

In: Journal of Alloys and Compounds, Vol. 271-273, 12.06.1998, p. 128-132.

Research output: Contribution to journalArticle

Hirata, M, Sekine, R, Onoe, J, Nakamatsu, H, Mukoyama, T, Takeuchi, K & Tachimori, S 1998, 'Electronic structures of actinyl nitrate-triethyl phosphate complexes using the DV-DS method', Journal of Alloys and Compounds, vol. 271-273, pp. 128-132.
Hirata M, Sekine R, Onoe J, Nakamatsu H, Mukoyama T, Takeuchi K et al. Electronic structures of actinyl nitrate-triethyl phosphate complexes using the DV-DS method. Journal of Alloys and Compounds. 1998 Jun 12;271-273:128-132.
Hirata, Masaru ; Sekine, Rika ; Onoe, Jun ; Nakamatsu, Hirohide ; Mukoyama, T. ; Takeuchi, Kazuo ; Tachimori, Shoichi. / Electronic structures of actinyl nitrate-triethyl phosphate complexes using the DV-DS method. In: Journal of Alloys and Compounds. 1998 ; Vol. 271-273. pp. 128-132.
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