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Volumn 80, Issue 4, 2008, Pages 1102-1110

Structural determination of individual chemical species in a mixed system by iterative transformation factor analysis-based X-ray absorption spectroscopy combined with UV-visible absorption and quantum chemical calculation

Author keywords

[No Author keywords available]

Indexed keywords

ACETONITRILE; DENSITY FUNCTIONAL THEORY; EXTENDED X RAY ABSORPTION FINE STRUCTURE SPECTROSCOPY; QUANTUM CHEMISTRY; URANIUM COMPOUNDS;

EID: 39449132737     PISSN: 00032700     EISSN: None     Source Type: Journal    
DOI: 10.1021/ac7021579     Document Type: Article
Times cited : (30)

References (70)
  • 6
    • 39449114462 scopus 로고    scopus 로고
    • Uranyl(VI) Perchlorate compounds are strongly hygroscopic, and thus, it is difficult to determine the precise number of hydrated water molecules n. In the present case, n is estimated to be between 6 and 7.
    • Uranyl(VI) Perchlorate compounds are strongly hygroscopic, and thus, it is difficult to determine the precise number of hydrated water molecules n. In the present case, n is estimated to be between 6 and 7.
  • 10
    • 39449095138 scopus 로고    scopus 로고
    • The program Hyperquad calculates formation constants, molar absorbance spectra of individual species, and speciation distributions by assuming a given chemical equilibrium (e.g, UO22, nNO3- ↔, UO2(NO3) n](2-n, overall formation constant βn, UO2(NO3)n], UO22, NO3-]n in the present case) and fitting the measured potentiometric or spectrophotometric data including stoichiometric information with nonlinear least-squares regression on the basis of the given chemical equilibrium. On the other hand, the factor analysis employed in this study derives molar absorbance spectra and speciation distributions by determining the number of eigenvectors (i.e, principal components) and by reproducing the measured data with the obtained eigenvectors w
    • n in the present case) and fitting the measured potentiometric or spectrophotometric data including stoichiometric information with nonlinear least-squares regression on the basis of the given chemical equilibrium. On the other hand, the factor analysis employed in this study derives molar absorbance spectra and speciation distributions by determining the number of eigenvectors (i.e., principal components) and by reproducing the measured data with the obtained eigenvectors without the definition of any chemical equilibrium and any stoichiometric input. The uncertainty of β values calculated by Hyperquad refers to the standard deviation σ.
  • 13
    • 39449124911 scopus 로고    scopus 로고
    • The speciation distribution profile calculated from the UV-visible absorption spectra by, On the basis of this fractional information, the ITFA extracts the EXAFS spectrum of each individual chemical species from the spectral mixtures
    • The speciation distribution profile calculated from the UV-visible absorption spectra by Hyperquad provides the information about the fraction of each chemical species in the samples. On the basis of this fractional information, the ITFA extracts the EXAFS spectrum of each individual chemical species from the spectral mixtures.
    • Hyperquad provides the information about the fraction of each chemical species in the samples
  • 16
    • 39449084624 scopus 로고    scopus 로고
    • Frisch, M. J, Trucks, G. W, Schlegel, H. B, Scuseria, G. E, Robb, M. A, Cheeseman, J. R, Montgomery, J. A, Jr, Vreven, T, Kudin, K. N, Burant, J. C, Millam, J. M, Iyengar, S. S, Tomasi, J, Barone, V, Mennucci, B, Cossi, M, Scalmani, G, Rega, N, Petersson, G. A, Nakatsuji, H, Hada, M, Ehara, M, Toyota, K, Fukuda, R, Hasegawa, J, Ishida, M, Nakajima, T, Honda, Y, Kitao, O, Nakai, H, Klene, M, Li, X, Knox, J. E, Hratchian, H. P, Cross, J. B, Bakken, V, Adamo, C, Jaramillo, J, Gomperts, R, Stratmann, R. E, Yazyev, O, Austin, A. J, Cammi, R, Pomelli, C, Ochterski, J. W, Ayala, P. Y, Morokuma, K, Voth, G. A, Salvador, P, Dannenberg, J. J, Zakrzewski, V. G, Dapprich, S, Daniels, A. D, Strain, M. C, Farkas, O, Malick, D. K, Rabuck, A. D, Raghavachari, K, Foresman, J. B, Ortiz, J. V, Cui, Q, Baboul, A. G, Clifford, S, Cioslowski, J, Stefanov, B. B, Liu, G, Liashenko, A, Piskorz, P, Komaromi, I, Martin, R. L, Fox, D. J, Keit
    • Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Montgomery, J. A., Jr.; Vreven, T.; Kudin, K. N.; Burant, J. C.; Millam, J. M.; Iyengar, S. S.; Tomasi, J.; Barone, V.; Mennucci, B.; Cossi, M.; Scalmani, G.; Rega, N.; Petersson, G. A.; Nakatsuji, H.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Klene, M.; Li, X.; Knox, J. E.; Hratchian, H. P.; Cross, J. B.; Bakken, V.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R. E.; Yazyev, O.; Austin, A. J.; Cammi, R.; Pomelli, C.; Ochterski, J. W.; Ayala, P. Y.; Morokuma, K.; Voth, G. A.; Salvador, P.; Dannenberg, J. J.; Zakrzewski, V. G.; Dapprich, S.; Daniels, A. D.; Strain, M. C.; Farkas, O.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Ortiz, J. V.; Cui, Q.; Baboul, A. G.; Clifford, S.; Cioslowski, J.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Challacombe, M.; Gill, P. M. W.; Johnson, B.; Chen, W.; Wong, M. W.; Gonzalez, C.; Pople, J. A. Gaussian 03, revision C.02; Gaussian, Inc.: Wallingford, CT, 2004.
  • 45
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    • Grenthe, I.; Fuger, J.; Konings, R. J. M.; Lemire, R. J.; Muller, A. B.; Nguyen-Trung, C.; Wanner, H. In Chemical Thermodynamics of Uranium; Wanner, H., Forest, I., Eds.; OECD-NEA: Paris, 1991; Chapter V.6, p 267 (2004 updated).
    • Grenthe, I.; Fuger, J.; Konings, R. J. M.; Lemire, R. J.; Muller, A. B.; Nguyen-Trung, C.; Wanner, H. In Chemical Thermodynamics of Uranium; Wanner, H., Forest, I., Eds.; OECD-NEA: Paris, 1991; Chapter V.6, p 267 (2004 updated).


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.