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Volumn 69, Issue 16, 2005, Pages 3995-4006

Ab initio molecular orbital calculations for boron isotope fractionations on boric acids and borates

Author keywords

[No Author keywords available]

Indexed keywords

BORATE; BORON; ISOTOPIC FRACTIONATION;

EID: 84961986620     PISSN: 00167037     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.gca.2005.04.009     Document Type: Article
Times cited : (156)

References (33)
  • 1
    • 36849137629 scopus 로고
    • Calculation of equilibrium constants for isotopic exchange reactions
    • J. Bigeleisen M.G. Mayer Calculation of equilibrium constants for isotopic exchange reactions J. Chem. Phys. 15 1947 261-267
    • (1947) J. Chem. Phys. , vol.15 , pp. 261-267
    • Bigeleisen, J.1    Mayer, M.G.2
  • 2
    • 0031209054 scopus 로고    scopus 로고
    • A new integral equation formalism for the polarizable continuum model: Theoretical background and applications to isotropic and anisotropic dielectrics
    • E. Cances B. Mennucci J. Tomasi A new integral equation formalism for the polarizable continuum model: Theoretical background and applications to isotropic and anisotropic dielectrics J. Chem. Phys. 107 1997 3032-3041
    • (1997) J. Chem. Phys. , vol.107 , pp. 3032-3041
    • Cances, E.1    Mennucci, B.2    Tomasi, J.3
  • 3
    • 0001578056 scopus 로고
    • Thermodynamics of the dissociation of boric acid in synthetic seawater from 273.15 to 318.15 K
    • A.G. Dickson Thermodynamics of the dissociation of boric acid in synthetic seawater from 273.15 to 318.15 K Deep-Sea Res. 37 1990 755-766
    • (1990) Deep-Sea Res. , vol.37 , pp. 755-766
    • Dickson, A.G.1
  • 4
    • 33749410199 scopus 로고    scopus 로고
    • Small clusters of water molecules using density functional theory
    • D.A. Estrin L. Paglieri G. Corongiu E. Clementi Small clusters of water molecules using density functional theory J. Phys. Chem. 100 1996 8701-8711
    • (1996) J. Phys. Chem. , vol.100 , pp. 8701-8711
    • Estrin, D.A.1    Paglieri, L.2    Corongiu, G.3    Clementi, E.4
  • 7
    • 0026446473 scopus 로고
    • Boron isotopic composition and concentration in modern marine carbonates
    • N.G. Hemming G.N. Hanson Boron isotopic composition and concentration in modern marine carbonates Geochim. Cosmichim. Acta 56 1992 537-543
    • (1992) Geochim. Cosmichim. Acta , vol.56 , pp. 537-543
    • Hemming, N.G.1    Hanson, G.N.2
  • 13
    • 0000902819 scopus 로고    scopus 로고
    • Quantum cluster equilibrium theory of liquids: Freezing of QCE/3-21G water to tetrakaidecahedral "Bucky-ice"
    • R. Ludwig F. Weinhold Quantum cluster equilibrium theory of liquids: Freezing of QCE/3-21G water to tetrakaidecahedral "Bucky-ice" J. Chem. Phys. 110 1999 508-515
    • (1999) J. Chem. Phys. , vol.110 , pp. 508-515
    • Ludwig, R.1    Weinhold, F.2
  • 14
    • 0000534022 scopus 로고
    • Identification of polyborate and fluoropolyborate ions in solution by Raman spectroscopy
    • L. Maya Identification of polyborate and fluoropolyborate ions in solution by Raman spectroscopy Inorg. Chem. 15 1976 2179-2184
    • (1976) Inorg. Chem. , vol.15 , pp. 2179-2184
    • Maya, L.1
  • 15
    • 84946893847 scopus 로고
    • Electrostatic interaction of a solute with a continuum - A direct utilization of ab initio molecular potentials for the prevision of solvent effects
    • S. Miertus E. Scrocco J. Tomasi Electrostatic interaction of a solute with a continuum-A direct utilization of ab initio molecular potentials for the prevision of solvent effects Chem. Phys. 55 1981 117-129
    • (1981) Chem. Phys. , vol.55 , pp. 117-129
    • Miertus, S.1    Scrocco, E.2    Tomasi, J.3
  • 16
    • 0342322945 scopus 로고    scopus 로고
    • Calculations of reduced partition function ratios of monomeric and dimeric boric acids and borates by the ab initio molecular orbital theory
    • T. Oi Calculations of reduced partition function ratios of monomeric and dimeric boric acids and borates by the ab initio molecular orbital theory J. Nucl. Sci. Technol. 37 2000 166-172
    • (2000) J. Nucl. Sci. Technol. , vol.37 , pp. 166-172
    • Oi, T.1
  • 17
    • 0035358234 scopus 로고    scopus 로고
    • Calculations of reduced partition function ratios of hydrated monoborate anion by the ab initio molecular orbital theory
    • T. Oi S. Yanase Calculations of reduced partition function ratios of hydrated monoborate anion by the ab initio molecular orbital theory J. Nucl. Sci. Technol. 38 2001 429-432
    • (2001) J. Nucl. Sci. Technol. , vol.38 , pp. 429-432
    • Oi, T.1    Yanase, S.2
  • 18
    • 0023525343 scopus 로고
    • Temperature and pH controls over isotopic fractionation during adsorption of boron on marine clay
    • M.R. Palmer A.J. Spivack J.M. Edmond Temperature and pH controls over isotopic fractionation during adsorption of boron on marine clay Geochim. Cosmochim. Acta 51 1987 2319-2323
    • (1987) Geochim. Cosmochim. Acta , vol.51 , pp. 2319-2323
    • Palmer, M.R.1    Spivack, A.J.2    Edmond, J.M.3
  • 19
    • 0032553374 scopus 로고    scopus 로고
    • Reconstructing past ocean pH-depth profiles
    • M.R. Palmer P.N. Pearson S.J. Cobb Reconstructing past ocean pH-depth profiles Science 282 1998 1468-1471
    • (1998) Science , vol.282 , pp. 1468-1471
    • Palmer, M.R.1    Pearson, P.N.2    Cobb, S.J.3
  • 20
    • 0033546173 scopus 로고    scopus 로고
    • Middle Eocene seawater pH and atmospheric carbon dioxide concentrations
    • P.N. Pearson M.R. Palmer Middle Eocene seawater pH and atmospheric carbon dioxide concentrations Science 284 1999 1824-1826
    • (1999) Science , vol.284 , pp. 1824-1826
    • Pearson, P.N.1    Palmer, M.R.2
  • 21
    • 0001696177 scopus 로고
    • 11B NMR of alkali borates. Aqueous polyborate equilibria
    • 11B NMR of alkali borates. Aqueous polyborate equilibria Inorg. Chem. 22 1983 3920-3924
    • (1983) Inorg. Chem. , vol.22 , pp. 3920-3924
    • Salentine, C.G.1
  • 22
    • 0028976168 scopus 로고
    • Evidence for a higher pH in the glacial ocean from boron isotopes in foraminifera
    • A. Sanyal N.G. Hemming G.N. Hanson W.S. Broecker Evidence for a higher pH in the glacial ocean from boron isotopes in foraminifera Nature 373 1995 234-236
    • (1995) Nature , vol.373 , pp. 234-236
    • Sanyal, A.1    Hemming, N.G.2    Hanson, G.N.3    Broecker, W.S.4
  • 23
    • 0030499578 scopus 로고    scopus 로고
    • Oceanic pH control on the boron isotopic composition of foraminifera: Evidence from culture experiments
    • A. Sanyal N.G. Hemming W.S. Broecker D.W. Lea H.J. Spero G.N. Hanson Oceanic pH control on the boron isotopic composition of foraminifera: Evidence from culture experiments Paleoceanography 11 1996 513-517
    • (1996) Paleoceanography , vol.11 , pp. 513-517
    • Sanyal, A.1    Hemming, N.G.2    Broecker, W.S.3    Lea, D.W.4    Spero, H.J.5    Hanson, G.N.6
  • 24
    • 0034032965 scopus 로고    scopus 로고
    • Seawater pH control on the boron isotopic composition of calcite: Evidence from inorganic calcite precipitation experiments
    • A. Sanyal M. Nugent R.J. Reeder J. Bijma Seawater pH control on the boron isotopic composition of calcite: Evidence from inorganic calcite precipitation experiments Geochim. Cosmichim. Acta 64 2000 1551-1555
    • (2000) Geochim. Cosmichim. Acta , vol.64 , pp. 1551-1555
    • Sanyal, A.1    Nugent, M.2    Reeder, R.J.3    Bijma, J.4
  • 25
    • 0034762993 scopus 로고    scopus 로고
    • Empirical relationship between pH and the boron isotopic composition of Globigerinoides sacculifer: Implication for the boron isotope paleo-pH proxy
    • A. Sanyal J. Bijma H. Spero D.W. Lea Empirical relationship between pH and the boron isotopic composition of Globigerinoides sacculifer: Implication for the boron isotope paleo-pH proxy Paleoceanography 16 5 2001 515-519
    • (2001) Paleoceanography , vol.16 , Issue.5 , pp. 515-519
    • Sanyal, A.1    Bijma, J.2    Spero, H.3    Lea, D.W.4
  • 26
    • 0011083273 scopus 로고    scopus 로고
    • Harmonic vibrational frequencies: An evaluation of Hartree-Fock, Moller-Plesset, quadratic configuration interaction, density functional theory and semiempirical scale factors
    • A.P. Scott L. Radom Harmonic vibrational frequencies: An evaluation of Hartree-Fock, Moller-Plesset, quadratic configuration interaction, density functional theory and semiempirical scale factors J. Phys. Chem. 100 1996 16502-16513
    • (1996) J. Phys. Chem. , vol.100 , pp. 16502-16513
    • Scott, A.P.1    Radom, L.2
  • 27
    • 0027388489 scopus 로고
    • Foraminifera boron isotope ratios as a proxy for surface ocean pH over the past 21 Myr
    • A.J. Spivack C.F. You H.J. Smith Foraminifera boron isotope ratios as a proxy for surface ocean pH over the past 21 Myr Nature 363 1993 149-151
    • (1993) Nature , vol.363 , pp. 149-151
    • Spivack, A.J.1    You, C.F.2    Smith, H.J.3
  • 28
    • 0037643548 scopus 로고    scopus 로고
    • 10B isotope fractionation and the boron local environment in the structure of volcanic glasses
    • 10B isotope fractionation and the boron local environment in the structure of volcanic glasses Geochim. Cosmochim. Acta 67 2003 1863-1873
    • (2003) Geochim. Cosmochim. Acta , vol.67 , pp. 1863-1873
    • Tonarini, S.1    Forte, C.2    Petrini, R.3    Ferrara, G.4
  • 30
    • 84962340610 scopus 로고    scopus 로고
    • Boron isotope geochemistry during diagenesis. Part I. Experimental determination of fractionation during illitization of smectite
    • L.B. Williams R.L. Hervig J.R. Holloway I. Hutcheon Boron isotope geochemistry during diagenesis. Part I. Experimental determination of fractionation during illitization of smectite 2001
    • (2001)
    • Williams, L.B.1    Hervig, R.L.2    Holloway, J.R.3    Hutcheon, I.4
  • 31
    • 0030570305 scopus 로고    scopus 로고
    • Vibrational frequency prediction using density functional theory
    • M.W. Wong Vibrational frequency prediction using density functional theory Chem. Phys. Lett. 256 1996 391-399
    • (1996) Chem. Phys. Lett. , vol.256 , pp. 391-399
    • Wong, M.W.1
  • 32
    • 0347400933 scopus 로고
    • n, n=1-6. I. Optimal structures and vibrational spectra
    • n, n=1-6. I. Optimal structures and vibrational spectra J. Chem. Phys. 99 1993 8774-8792
    • (1993) J. Chem. Phys. , vol.99 , pp. 8774-8792
    • Xantheas, S.S.1    Dunning Jr., T.H.2


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.