메뉴 건너뛰기




Volumn 69, Issue 10, 2005, Pages 2497-2503

Calculation of the UV-visible spectra and the stability of Mo and Re oxysulfides in aqueous solution

Author keywords

[No Author keywords available]

Indexed keywords

AQUEOUS SOLUTION; DEPOSITIONAL ENVIRONMENT; HYDROGEOCHEMISTRY; MOLYBDENUM; RHENIUM; SEDIMENT CHEMISTRY; SPECIATION (CHEMISTRY); SPECTRAL ANALYSIS;

EID: 19044363359     PISSN: 00167037     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.gca.2004.12.004     Document Type: Article
Times cited : (13)

References (46)
  • 1
    • 11744322674 scopus 로고
    • Energy-adjusted ab initio pseudopotentials for the second and third row transtition elements
    • D. Andrae U. Haussermann M. Dolg H. Stoll and H. Preuss Energy-adjusted ab initio pseudopotentials for the second and third row transtition elements Theor. Chim. Acta 77 1990 123-141
    • (1990) Theor. Chim. Acta , vol.77 , pp. 123-141
    • Andrae, D.1    Haussermann, U.2    Dolg, M.3    Stoll, H.4    Preuss, H.5
  • 2
    • 0030570285 scopus 로고    scopus 로고
    • Treatment of electronic excitations within the adiabatic approximation of time dependent density functional theory
    • R. Bauernschmitt and R. Ahlrichs Treatment of electronic excitations within the adiabatic approximation of time dependent density functional theory Chem. Phys. Lett. 256 1996 454-464
    • (1996) Chem. Phys. Lett. , vol.256 , pp. 454-464
    • Bauernschmitt, R.1    Ahlrichs, R.2
  • 3
    • 0000189651 scopus 로고
    • Density-functional thermochemistry. III. The role of exact exchange
    • A.D. Becke Density-functional thermochemistry. III. The role of exact exchange J. Chem. Phys. 98 1993 5648-5652
    • (1993) J. Chem. Phys. , vol.98 , pp. 5648-5652
    • Becke, A.D.1
  • 4
    • 0002452545 scopus 로고
    • Equilibrium and rate constants for mononuclear oxothiomolybdata interconversions
    • J.E. Brule Y.T. Hayden K.P. Callahan and J.O. Edwards Equilibrium and rate constants for mononuclear oxothiomolybdata interconversions Gazz. Chim. Ital. 118 1988 93-99
    • (1988) Gazz. Chim. Ital. , vol.118 , pp. 93-99
    • Brule, J.E.1    Hayden, Y.T.2    Callahan, K.P.3    Edwards, J.O.4
  • 5
    • 26944481759 scopus 로고
    • Structure and reactivity of the oxyanions of transition metals
    • A. Carringon and M.C.R. Symons Structure and reactivity of the oxyanions of transition metals Chem. Rev. 63 1963 443-460
    • (1963) Chem. Rev. , vol.63 , pp. 443-460
    • Carringon, A.1    Symons, M.C.R.2
  • 8
    • 0030434843 scopus 로고    scopus 로고
    • Rhenium and molybdenum enrichments in sediments as indicators of oxic, suboxic and sulfidic conditions of deposition
    • J. Crusius S. Calvert T. Pedersen and D. Sage Rhenium and molybdenum enrichments in sediments as indicators of oxic, suboxic and sulfidic conditions of deposition Earth Planet. Sci. Lett. 145 1996 65-78
    • (1996) Earth Planet. Sci. Lett. , vol.145 , pp. 65-78
    • Crusius, J.1    Calvert, S.2    Pedersen, T.3    Sage, D.4
  • 9
    • 0034732573 scopus 로고    scopus 로고
    • Molybdenum (VI) equilibria at high perchloric acid concentration
    • J.J. Cruywagen and J.B.B. Heyns Molybdenum (VI) equilibria at high perchloric acid concentration Polyhedron 19 2000 907-911
    • (2000) Polyhedron , vol.19 , pp. 907-911
    • Cruywagen, J.J.1    Heyns, J.B.B.2
  • 10
    • 0034089852 scopus 로고    scopus 로고
    • Molybdenum (VI) speciation in sulfidic waters: Stability and lability of thiomolybdates
    • B.E. Erickson and G.R. Helz Molybdenum (VI) speciation in sulfidic waters: Stability and lability of thiomolybdates Geochim. Cosmochim. Acta 64 2000 1149-1158
    • (2000) Geochim. Cosmochim. Acta , vol.64 , pp. 1149-1158
    • Erickson, B.E.1    Helz, G.R.2
  • 13
    • 24244476688 scopus 로고
    • Ferrocene as an internal standard for electrochemical measurements
    • R.R. Gagne C.A. Koval and G.C. Lisensky Ferrocene as an internal standard for electrochemical measurements Inorg. Chem. 19 1980 2854-2855
    • (1980) Inorg. Chem. , vol.19 , pp. 2854-2855
    • Gagne, R.R.1    Koval, C.A.2    Lisensky, G.C.3
  • 14
    • 0000665709 scopus 로고
    • Adiabatic connection to Kohn-Sham theory
    • J. Harris Adiabatic connection to Kohn-Sham theory Phys. Rev. A 29 1984 1648-1659
    • (1984) Phys. Rev. A , vol.29 , pp. 1648-1659
    • Harris, J.1
  • 18
    • 0033664113 scopus 로고    scopus 로고
    • Thiomolybdates - Simple but very versatile reagents
    • S.H. Laurie Thiomolybdates - simple but very versatile reagents Eur. J. Inorg. Chem. 2000 2443-2450
    • (2000) Eur. J. Inorg. Chem. , pp. 2443-2450
    • Laurie, S.H.1
  • 19
    • 0345491105 scopus 로고
    • Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
    • C. Lee W. Yang and R.G. Parr Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density Phys. Rev. B 37 1988 785-789
    • (1988) Phys. Rev. B , vol.37 , pp. 785-789
    • Lee, C.1    Yang, W.2    Parr, R.G.3
  • 20
    • 0037442059 scopus 로고    scopus 로고
    • Platinum-group elements (PGE) and rhenium in marine sediments across the Cretaceous-Tertiary boundary: Constraints on Re-PGE transport in the marine environment
    • C.-T.A. Lee G.J. Wasserburg and F.T. Kyte Platinum-group elements (PGE) and rhenium in marine sediments across the Cretaceous-Tertiary boundary: Constraints on Re-PGE transport in the marine environment Geochim. Cosmochim. Acta 67 2003 655-670
    • (2003) Geochim. Cosmochim. Acta , vol.67 , pp. 655-670
    • Lee, C.-T.A.1    Wasserburg, G.J.2    Kyte, F.T.3
  • 21
    • 1842783101 scopus 로고    scopus 로고
    • Molecular modeling of environmentally important processes
    • A. Lewis J.A. Bumpus D.G. Truhlar and C.J. Cramer Molecular modeling of environmentally important processes Reduction potentials J. Chem. Educ. 81 2004 596-604
    • (2004) J. Chem. Educ. , vol.81 , pp. 596-604
    • Lewis, A.1    Bumpus, J.A.2    Truhlar, D.G.3    Cramer, C.J.4
  • 22
    • 84962367570 scopus 로고    scopus 로고
    • Incorporating protein environments in density functional theory: A self-consistent reaction field calculation of redox potentials of [2Fe2S] clusters in ferredoxin and phtalate dioxygenase reductase
    • J. Li M.R. Nelson C.Y. Peng D. Bashford and L. Noodleman Incorporating protein environments in density functional theory: A self-consistent reaction field calculation of redox potentials of [2Fe2S] clusters in ferredoxin and phtalate dioxygenase reductase J. Phys. Chem. A 102 1998 6311-6324
    • (1998) J. Phys. Chem. A , vol.102 , pp. 6311-6324
    • Li, J.1    Nelson, M.R.2    Peng, C.Y.3    Bashford, D.4    Noodleman, L.5
  • 23
    • 0000192330 scopus 로고    scopus 로고
    • Density functional and electrostatic calculations of manganese sueperoxide dismutase active site complexes in protein environments
    • J. Li C.L. Fisher R. Konbecny D. Bashford and L. Noodleman Density functional and electrostatic calculations of manganese sueperoxide dismutase active site complexes in protein environments Inorg. Chem. 38 1999 929-939
    • (1999) Inorg. Chem. , vol.38 , pp. 929-939
    • Li, J.1    Fisher, C.L.2    Konbecny, R.3    Bashford, D.4    Noodleman, L.5
  • 24
    • 84962424896 scopus 로고    scopus 로고
    • Experimentation with different thermodynamic cycles used for pKa calculations on carboxylic acids using complete basis set and Gaussian-n models combined with CPCM continuum solvation methods
    • M.D. Liptak and G.C. Shields Experimentation with different thermodynamic cycles used for pKa calculations on carboxylic acids using complete basis set and Gaussian-n models combined with CPCM continuum solvation methods Int. J. Quant. Chem. 85 2001 727-741
    • (2001) Int. J. Quant. Chem. , vol.85 , pp. 727-741
    • Liptak, M.D.1    Shields, G.C.2
  • 28
    • 0000666472 scopus 로고    scopus 로고
    • Estimation of the dissolved structures and condensation reactivities of mononuclear molybdenum (VI) species in solution using the UV-vis absorption spectra and molecular orbital calculation DV-Xα
    • T. Ozeki H. Adachi and S. Ikeda Estimation of the dissolved structures and condensation reactivities of mononuclear molybdenum (VI) species in solution using the UV-vis absorption spectra and molecular orbital calculation DV-Xα Bull. Chem. Soc. Jpn. 69 1996 619-625
    • (1996) Bull. Chem. Soc. Jpn. , vol.69 , pp. 619-625
    • Ozeki, T.1    Adachi, H.2    Ikeda, S.3
  • 30
    • 0011682081 scopus 로고
    • Quadratic configuration interaction. A general technique for determining electron correlation energies
    • J.A. Pople M. Head-Gordon and K. Raghavachari Quadratic configuration interaction. A general technique for determining electron correlation energies J. Chem. Phys. 87 1987 5968-5975
    • (1987) J. Chem. Phys. , vol.87 , pp. 5968-5975
    • Pople, J.A.1    Head-Gordon, M.2    Raghavachari, K.3
  • 31
    • 85005470381 scopus 로고
    • Scaling factors for obtaining vibrational frequencies and zero-point energies from HF/6-31G* and MP2/6-31G* harmonic frequencies
    • J.A. Pople A.P. Scott M.W. Wong and L. Radom Scaling factors for obtaining vibrational frequencies and zero-point energies from HF/ 6-31G* and MP2/6-31G* harmonic frequencies Isr. J. Chem. 33 1993 345-350
    • (1993) Isr. J. Chem. , vol.33 , pp. 345-350
    • Pople, J.A.1    Scott, A.P.2    Wong, M.W.3    Radom, L.4
  • 32
    • 0346333157 scopus 로고    scopus 로고
    • Research on soluble metal sulfides: From polysulfido complexes to functional models for the hydrogenases
    • T.B. Rauchfuss Research on soluble metal sulfides: From polysulfido complexes to functional models for the hydrogenases Inorg. Chem. 43 2004 14-26
    • (2004) Inorg. Chem. , vol.43 , pp. 14-26
    • Rauchfuss, T.B.1
  • 35
    • 0001510524 scopus 로고
    • Relativistic compact effective core potentials and efficient, shared-exponent basis sets for the third-, fourth- and fifth-row atoms
    • W.J. Stevens M. Krauss H. Basch and P.G. Jansen Relativistic compact effective core potentials and efficient, shared-exponent basis sets for the third-, fourth- and fifth-row atoms Canad. J. Chem. 70 1992 612-630
    • (1992) Canad. J. Chem. , vol.70 , pp. 612-630
    • Stevens, W.J.1    Krauss, M.2    Basch, H.3    Jansen, P.G.4
  • 36
    • 0000392369 scopus 로고    scopus 로고
    • Transition metal sulfur chemistry: Biological and industrial significance and key trends
    • E.I. Stiefel and K. Matsumoto eds. ACS Symposium Series
    • E.I. Stiefel Transition metal sulfur chemistry: Biological and industrial significance and key trends In E.I. Stiefel and K. Matsumoto eds. Transition Metal Sulfur Chemistry: Biological and Industrial Significance Vol. 653 1996 2-38 ACS Symposium Series
    • (1996) Transition Metal Sulfur Chemistry: Biological and Industrial Significance , vol.653 , pp. 2-38
    • Stiefel, E.I.1
  • 37
    • 0032533083 scopus 로고    scopus 로고
    • An efficient implementation of time-dependent density-functional theory for the calculation of excitation energies of large moleculees
    • R.E. Stratmann G.E. Scuseria and M.J. Frisch An efficient implementation of time-dependent density-functional theory for the calculation of excitation energies of large moleculees J. Chem. Phys. 109 1998 8218-8224
    • (1998) J. Chem. Phys. , vol.109 , pp. 8218-8224
    • Stratmann, R.E.1    Scuseria, G.E.2    Frisch, M.J.3
  • 38
    • 0142229461 scopus 로고    scopus 로고
    • Calculation of the energetics for the oxidation of Sb(III) sulfides by elemental S and polysulfides in aqueous solution
    • J.A. Tossell Calculation of the energetics for the oxidation of Sb(III) sulfides by elemental S and polysulfides in aqueous solution Geochim. Cosmochim. Acta 67 2003 3347-3354
    • (2003) Geochim. Cosmochim. Acta , vol.67 , pp. 3347-3354
    • Tossell, J.A.1
  • 39
    • 3042676815 scopus 로고    scopus 로고
    • Calculation of the visible-UV absorption spectra of hydrogensulfide, bisulfide, polysulfides and As and Sb sulfides, in aqueous solution
    • J.A. Tossell Calculation of the visible-UV absorption spectra of hydrogensulfide, bisulfide, polysulfides and As and Sb sulfides, in aqueous solution Geochem. Trans. 4 2004 28-33
    • (2004) Geochem. Trans. , vol.4 , pp. 28-33
    • Tossell, J.A.1
  • 40
    • 84961974166 scopus 로고
    • A new method for incorporating solvent effect into the classical, ab initio molecular orbital and density functional theory frameworks for arbitrary shape cavity
    • T.N. Truong and E.V. Stefanovich A new method for incorporating solvent effect into the classical, ab initio molecular orbital and density functional theory frameworks for arbitrary shape cavity Chem. Phys. Lett. 240 1995 253-260
    • (1995) Chem. Phys. Lett. , vol.240 , pp. 253-260
    • Truong, T.N.1    Stefanovich, E.V.2
  • 41
    • 0036839065 scopus 로고    scopus 로고
    • Catalysis by mineral surfaces: Implications for Mo geochemistry in anoxic environments
    • Vorlicek, T. P. and Helz, G. R. (2992) Catalysis by mineral surfaces: Implications for Mo geochemistry in anoxic environments. Geochim. Cosmochim. Acta 66, 3679-3692.
    • (2992) Geochim. Cosmochim. Acta , vol.66 , pp. 3679-3692
    • Vorlicek, T.P.1    Helz, G.R.2
  • 42
    • 0000545745 scopus 로고
    • A method for computing one-electron reduction potentials and its application to p-benzoquinone in water at 300 K
    • R.A. Wheeler A method for computing one-electron reduction potentials and its application to p-benzoquinone in water at 300 K J. Am. Chem. Soc. 116 1994 11048-11051
    • (1994) J. Am. Chem. Soc. , vol.116 , pp. 11048-11051
    • Wheeler, R.A.1
  • 43
    • 0242371059 scopus 로고    scopus 로고
    • Solubility and speciation of rhenium in anoxic environments at ambient temperature and applications to the Black Sea
    • Y. Xiong Solubility and speciation of rhenium in anoxic environments at ambient temperature and applications to the Black Sea Deep-Sea Res. I 50 2003 681-690
    • (2003) Deep-Sea Res. I , vol.50 , pp. 681-690
    • Xiong, Y.1
  • 44
    • 0033600194 scopus 로고    scopus 로고
    • 2 and the dominant oxidation state of rhenium in hydrothermal solutions
    • 2 and the dominant oxidation state of rhenium in hydrothermal solutions Chem. Geol. 158 1999 245-256
    • (1999) Chem. Geol. , vol.158 , pp. 245-256
    • Xiong, Y.1    Wood, S.A.2
  • 46
    • 0029633413 scopus 로고
    • Ab initio electronic structure calculation of the redox potentials of bacteriochlorophyll and bacteriopheophytin in solution
    • L.Y. Zhang and R.A. Friesner Ab initio electronic structure calculation of the redox potentials of bacteriochlorophyll and bacteriopheophytin in solution J. Phys. Chem. 99 1995 16479-16482
    • (1995) J. Phys. Chem. , vol.99 , pp. 16479-16482
    • Zhang, L.Y.1    Friesner, R.A.2


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.