메뉴 건너뛰기




Volumn 132, Issue 8, 2010, Pages

Probing the oxygen environment in UO22+ by solid-state O17 nuclear magnetic resonance spectroscopy and relativistic density functional calculations

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL SHIFT ANISOTROPY; COMPUTATIONAL RESULTS; DENSITY-FUNCTIONAL CALCULATIONS; ECHO SIGNALS; ELECTRIC FIELD GRADIENT TENSORS; HYDROGEN BONDINGS; NMR MEASUREMENTS; RUTHERFORDINE; SPIN ECHO; UNIQUE FEATURES; URANYL IONS;

EID: 77749296276     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3308499     Document Type: Article
Times cited : (25)

References (48)
  • 2
    • 0001508275 scopus 로고
    • STBGAG 0081-5993. 10.1007/BFb0036502
    • R. G. Denning, Struct. Bonding (Berlin) STBGAG 0081-5993 79, 215 (1992). 10.1007/BFb0036502
    • (1992) Struct. Bonding (Berlin) , vol.79 , pp. 215
    • Denning, R.G.1
  • 3
    • 0002271120 scopus 로고    scopus 로고
    • JCCHDD 0192-8651. 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC93. 0.CO;2-F
    • G. Schreckenbach, P. J. Hay, and R. L. Martin, J. Comput. Chem. JCCHDD 0192-8651 20, 70 (1999). 10.1002/(SICI)1096-987X(19990115)20:1<70::AID-JCC93. 0.CO;2-F
    • (1999) J. Comput. Chem. , vol.20 , pp. 70
    • Schreckenbach, G.1    Hay, P.J.2    Martin, R.L.3
  • 4
    • 0037267492 scopus 로고    scopus 로고
    • CSRVBR 0306-0012. 10.1039/b204253n
    • N. Kaltsoyannis, Chem. Soc. Rev. CSRVBR 0306-0012 32, 9 (2003). 10.1039/b204253n
    • (2003) Chem. Soc. Rev. , vol.32 , pp. 9
    • Kaltsoyannis, N.1
  • 5
    • 34250358297 scopus 로고    scopus 로고
    • Electronic structure and bonding in actinyl ions and their analogs
    • DOI 10.1021/jp071061n
    • R. G. Denning, J. Phys. Chem. A JPCAFH 1089-5639 111, 4125 (2007). 10.1021/jp071061n (Pubitemid 46910759)
    • (2007) Journal of Physical Chemistry A , vol.111 , Issue.20 , pp. 4125-4143
    • Denning, R.G.1
  • 7
    • 67650487457 scopus 로고    scopus 로고
    • NMRPAJ 0066-4103. 10.1016/S0066-4103(09)06701-5
    • J. Autschbach and S. Zheng, Annu. Rep. NMR Spectrosc. NMRPAJ 0066-4103 67, 1 (2009). 10.1016/S0066-4103(09)06701-5
    • (2009) Annu. Rep. NMR Spectrosc. , vol.67 , pp. 1
    • Autschbach, J.1    Zheng, S.2
  • 12
    • 0011693827 scopus 로고
    • PRVAAH 0096-8250. 10.1103/PhysRev.95.1096
    • C. A. Hutchison and W. B. Lewis, Phys. Rev. PRVAAH 0096-8250 95, 1096 (1954). 10.1103/PhysRev.95.1096
    • (1954) Phys. Rev. , vol.95 , pp. 1096
    • Hutchison, C.A.1    Lewis, W.B.2
  • 16
    • 0009728964 scopus 로고
    • PRBMDO 0163-1829. 10.1103/PhysRevB.9.2838
    • J. A. Monard, P. G. Huray, and J. O. Thomson, Phys. Rev. B PRBMDO 0163-1829 9, 2838 (1974). 10.1103/PhysRevB.9.2838
    • (1974) Phys. Rev. B , vol.9 , pp. 2838
    • Monard, J.A.1    Huray, P.G.2    Thomson, J.O.3
  • 17
    • 77749244535 scopus 로고    scopus 로고
    • Extended heating of (NH4) 4 UO2 (CO3) 3 in air above 190 °C is reported to produce amorphous hydrous UO3 (Refs.) and some of this phase was probably present with the O 17 -enriched UO2 CO3
    • Extended heating of (NH4) 4UO2 (CO3) 3 in air above 190 °C is reported to produce amorphous hydrous UO3 (Refs.) and some of this phase was probably present with the O 17 -enriched UO2 CO3.
  • 19
    • 77749235893 scopus 로고    scopus 로고
    • ADF 2003.01, SCM, Theoretical Chemistry, Vrije Universiteit, Amsterdam, The Netherlands
    • ADF 2003.01, SCM, Theoretical Chemistry, Vrije Universiteit, Amsterdam, The Netherlands (http://www.scm.com).
  • 21
    • 20644438873 scopus 로고    scopus 로고
    • Chemistry with ADF
    • DOI 10.1002/jcc.1056
    • G. te Velde, F. M. Bickelhaupt, S. J. A. van Gisbergen, C. Fonseca Guerra, E. J. Baerends, J. G. Snijders, and T. J. Ziegler, J. Comput. Chem. JCCHDD 0192-8651 22, 931 (2001). 10.1002/jcc.1056 (Pubitemid 32455733)
    • (2001) Journal of Computational Chemistry , vol.22 , Issue.9 , pp. 931-967
    • Bickelhaupt, F.M.1
  • 22
    • 0001667188 scopus 로고
    • SCIEAS 0036-8075. 10.1126/science.121.3144.472
    • C. L. Christ, J. R. Clark, and H. T. Evans, Jr., Science SCIEAS 0036-8075 121, 472 (1955). 10.1126/science.121.3144.472
    • (1955) Science , vol.121 , pp. 472
    • Christ, C.L.1    Clark, J.R.2    Evans Jr., H.T.3
  • 27
    • 4243943295 scopus 로고    scopus 로고
    • PRLTAO 0031-9007. 10.1103/PhysRevLett.77.3865
    • J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. PRLTAO 0031-9007 77, 3865 (1996). 10.1103/PhysRevLett.77.3865
    • (1996) Phys. Rev. Lett. , vol.77 , pp. 3865
    • Perdew, J.P.1    Burke, K.2    Ernzerhof, M.3
  • 28
    • 0000189651 scopus 로고
    • JCPSA6 0021-9606. 10.1063/1.464913
    • A. D. Becke, J. Chem. Phys. JCPSA6 0021-9606 98, 5648 (1993). 10.1063/1.464913
    • (1993) J. Chem. Phys. , vol.98 , pp. 5648
    • Becke, A.D.1
  • 29
    • 0345491105 scopus 로고
    • PRBMDO 0163-1829. 10.1103/PhysRevB.37.785
    • C. T. Lee, W. T. Yang, and R. G. Parr, Phys. Rev. B PRBMDO 0163-1829 37, 785 (1988). 10.1103/PhysRevB.37.785
    • (1988) Phys. Rev. B , vol.37 , pp. 785
    • Lee, C.T.1    Yang, W.T.2    Parr, R.G.3
  • 32
    • 0000797458 scopus 로고
    • JPCHAX 0022-3654. 10.1021/j100002a024
    • G. Schreckenbach and T. Ziegler, J. Phys. Chem. JPCHAX 0022-3654 99, 606 (1995). 10.1021/j100002a024
    • (1995) J. Phys. Chem. , vol.99 , pp. 606
    • Schreckenbach, G.1    Ziegler, T.2
  • 40
    • 33750048126 scopus 로고
    • ADNDAT 0092-640X. 10.1016/0092-640X(89)90008-9
    • P. Raghavan, At. Data Nucl. Data Tables ADNDAT 0092-640X 42, 189 (1989). 10.1016/0092-640X(89)90008-9
    • (1989) At. Data Nucl. Data Tables , vol.42 , pp. 189
    • Raghavan, P.1
  • 42
    • 0001961214 scopus 로고
    • PRVAAH 0096-8250. 10.1103/PhysRev.110.61
    • I. Solomon, Phys. Rev. PRVAAH 0096-8250 110, 61 (1958). 10.1103/PhysRev.110.61
    • (1958) Phys. Rev. , vol.110 , pp. 61
    • Solomon, I.1
  • 44
    • 77749235892 scopus 로고    scopus 로고
    • See supplementary material at E-JCPSA6-132-025006 for data on uranyl clusters in Table, including atomic coordinates and computed uranyl oxygen EFG and shielding tensors
    • See supplementary material at http://dx.doi.org/10.1063/1.3308499 E-JCPSA6-132-025006 for data on uranyl clusters in Table, including atomic coordinates and computed uranyl oxygen EFG and shielding tensors.
  • 45
    • 0142026612 scopus 로고    scopus 로고
    • JCPSA6 0021-9606. 10.1063/1.1597674
    • R. Bast and P. Schwerdtfeger, J. Chem. Phys. JCPSA6 0021-9606 119, 5988 (2003). 10.1063/1.1597674
    • (2003) J. Chem. Phys. , vol.119 , pp. 5988
    • Bast, R.1    Schwerdtfeger, P.2
  • 46
    • 46549095224 scopus 로고
    • THACAS 0040-6031. 10.1016/0040-6031(85)85300-4
    • L. Hälldahl, Thermochim. Acta THACAS 0040-6031 95, 389 (1985). 10.1016/0040-6031(85)85300-4
    • (1985) Thermochim. Acta , vol.95 , pp. 389
    • Hälldahl, L.1
  • 47
    • 0022674163 scopus 로고
    • DOI 10.1016/0022-3115(86)90260-6
    • L. Hälldahl and M. Nygren, J. Nucl. Mater. JNUMAM 0022-3115 138, 99 (1986). 10.1016/0022-3115(86)90260-6 (Pubitemid 16524398)
    • (1986) Journal of Nuclear Materials , vol.138 , Issue.1 , pp. 99-106
    • Halldahl, L.1    Nygren, M.2
  • 48
    • 44049123988 scopus 로고
    • THACAS 0040-6031. 10.1016/0040-6031(92)85010-S
    • B. S. Girgis and N. H. Rofail, Thermochim. Acta THACAS 0040-6031 196, 105 (1992). 10.1016/0040-6031(92)85010-S
    • (1992) Thermochim. Acta , vol.196 , pp. 105
    • Girgis, B.S.1    Rofail, N.H.2


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.