메뉴 건너뛰기




Volumn 164, Issue , 2015, Pages 284-297

Theoretical calculation of nitrogen isotope equilibrium exchange fractionation factors for various NOy molecules

Author keywords

[No Author keywords available]

Indexed keywords

ATMOSPHERIC CHEMISTRY; ISOTOPIC FRACTIONATION; ISOTOPIC RATIO; NITROGEN ISOTOPE; NITROGEN OXIDES; OXIDATION; STABLE ISOTOPE; THEORETICAL STUDY;

EID: 84931268541     PISSN: 00167037     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.gca.2015.05.029     Document Type: Article
Times cited : (108)

References (90)
  • 5
    • 84961985847 scopus 로고    scopus 로고
    • Quantum calculation of molecular energies and energy gradients in solution by a conductor solvent model
    • Barone V., Cossi M. Quantum calculation of molecular energies and energy gradients in solution by a conductor solvent model. J. Phys. Chem. A 1998, 102:1995-2001.
    • (1998) J. Phys. Chem. A , vol.102 , pp. 1995-2001
    • Barone, V.1    Cossi, M.2
  • 6
    • 0000189651 scopus 로고
    • Density-functional thermochemistry. III. The role of exact exchange
    • Becke A.D. Density-functional thermochemistry. III. The role of exact exchange. J. Chem. Phys. 1993, 98:5648-5652.
    • (1993) J. Chem. Phys. , vol.98 , pp. 5648-5652
    • Becke, A.D.1
  • 8
    • 0012669912 scopus 로고
    • Partition function ratios for molecules containing nitrogen isotopes
    • Begun G.M., Fletcher W.H. Partition function ratios for molecules containing nitrogen isotopes. J. Chem. Phys. 1960, 33:1083-1085.
    • (1960) J. Chem. Phys. , vol.33 , pp. 1083-1085
    • Begun, G.M.1    Fletcher, W.H.2
  • 10
    • 84923917341 scopus 로고    scopus 로고
    • Do N-isotopes in atmospheric nitrate deposition reflect air pollution levels?
    • Beyn F., Matthias V., Aulinger A., Dähnke K. Do N-isotopes in atmospheric nitrate deposition reflect air pollution levels?. Atmos. Environ. 2015, 107:281-288.
    • (2015) Atmos. Environ. , vol.107 , pp. 281-288
    • Beyn, F.1    Matthias, V.2    Aulinger, A.3    Dähnke, K.4
  • 12
    • 36849137629 scopus 로고
    • Calculation of equilibrium constants for isotopic exchange reactions
    • Bigeleisen J., Mayer M.G. Calculation of equilibrium constants for isotopic exchange reactions. J. Chem. Phys. 1947, 15:261-267.
    • (1947) J. Chem. Phys. , vol.15 , pp. 261-267
    • Bigeleisen, J.1    Mayer, M.G.2
  • 13
    • 84866630893 scopus 로고    scopus 로고
    • Four bases score a run: Ab initio calculations quantify a cooperative effect of H-bonding and π-stacking on the ionization energy of adenine in the AATT tetramer
    • Bravaya K.B., Epifanovsky E., Krylov A.I. Four bases score a run: Ab initio calculations quantify a cooperative effect of H-bonding and π-stacking on the ionization energy of adenine in the AATT tetramer. J. Phys. Chem. Lett. 2012, 3:2726-2732.
    • (2012) J. Phys. Chem. Lett. , vol.3 , pp. 2726-2732
    • Bravaya, K.B.1    Epifanovsky, E.2    Krylov, A.I.3
  • 14
    • 0006997309 scopus 로고
    • Nitrogen isotopic fractionation between nitric acid and the oxides of nitrogen
    • Brown L.L., Begun G.M. Nitrogen isotopic fractionation between nitric acid and the oxides of nitrogen. J. Chem. Phys. 1959, 30:1206-1209.
    • (1959) J. Chem. Phys. , vol.30 , pp. 1206-1209
    • Brown, L.L.1    Begun, G.M.2
  • 15
    • 0031209054 scopus 로고    scopus 로고
    • A new integral equation formalism for the polarizable continuum model: theoretical background and applications to isotropic and anisotropic dielectrics
    • Cancès E., Mennucci B., Tomasi J. A new integral equation formalism for the polarizable continuum model: theoretical background and applications to isotropic and anisotropic dielectrics. J. Chem. Phys. 1997, 107:3032-3041.
    • (1997) J. Chem. Phys. , vol.107 , pp. 3032-3041
    • Cancès, E.1    Mennucci, B.2    Tomasi, J.3
  • 16
    • 0000774320 scopus 로고
    • The potential energy function of the nitrous oxide molecule using pure vibrational data
    • Chedin A., Amiot C., Cihla Z. The potential energy function of the nitrous oxide molecule using pure vibrational data. J. Mol. Spectrosc. 1976, 63:348-369.
    • (1976) J. Mol. Spectrosc. , vol.63 , pp. 348-369
    • Chedin, A.1    Amiot, C.2    Cihla, Z.3
  • 17
    • 0000262725 scopus 로고    scopus 로고
    • Reaction field treatment of charge penetration
    • Chipman D.M. Reaction field treatment of charge penetration. J. Chem. Phys. 2000, 112:5558-5565.
    • (2000) J. Chem. Phys. , vol.112 , pp. 5558-5565
    • Chipman, D.M.1
  • 18
    • 36849100992 scopus 로고
    • Stability conditions for the solutions of the Hartree-Fock equations for atomic and molecular systems. application to the Pi-electron model of cyclic polyenes
    • Čížek J., Paldus J. Stability conditions for the solutions of the Hartree-Fock equations for atomic and molecular systems. application to the Pi-electron model of cyclic polyenes. J. Chem. Phys. 1967, 47:3976-3985.
    • (1967) J. Chem. Phys. , vol.47 , pp. 3976-3985
    • Čížek, J.1    Paldus, J.2
  • 19
    • 84962349001 scopus 로고    scopus 로고
    • Energies, structures, and electronic properties of molecules in solution with the C-PCM solvation model
    • Cossi M., Rega N., Scalmani G., Barone V. Energies, structures, and electronic properties of molecules in solution with the C-PCM solvation model. J. Comput. Chem. 2003, 24:669-681.
    • (2003) J. Comput. Chem. , vol.24 , pp. 669-681
    • Cossi, M.1    Rega, N.2    Scalmani, G.3    Barone, V.4
  • 20
    • 0018696028 scopus 로고
    • 2 in the chemistry of the troposphere and stratosphere
    • 2 in the chemistry of the troposphere and stratosphere. Ann. Rev. Earth Planet. Sci. 1979, 7:443-472.
    • (1979) Ann. Rev. Earth Planet. Sci. , vol.7 , pp. 443-472
    • Crutzen, P.J.1
  • 21
    • 0022923573 scopus 로고
    • Nitric acid cloud formation in the cold Antarctic stratosphere: a major cause for the springtime "ozone hole"
    • Crutzen P.J., Arnold F. Nitric acid cloud formation in the cold Antarctic stratosphere: a major cause for the springtime "ozone hole". Nature 1986, 324:651-655.
    • (1986) Nature , vol.324 , pp. 651-655
    • Crutzen, P.J.1    Arnold, F.2
  • 22
    • 0011564270 scopus 로고
    • Symmetry breaking in polyatomic molecules: real and artifactual
    • Davidson E.R., Borden W.T. Symmetry breaking in polyatomic molecules: real and artifactual. J. Phys. Chem. 1983, 87:4783-4790.
    • (1983) J. Phys. Chem. , vol.87 , pp. 4783-4790
    • Davidson, E.R.1    Borden, W.T.2
  • 24
    • 33746614482 scopus 로고
    • Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen
    • Dunning T.H. Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen. J. Chem. Phys. 1989, 90:1007-1023.
    • (1989) J. Chem. Phys. , vol.90 , pp. 1007-1023
    • Dunning, T.H.1
  • 25
    • 84885403143 scopus 로고    scopus 로고
    • Performance of the EOMIP-CCSD(2) method for determining the structure and properties of doublet radicals: a benchmark investigation
    • Dutta A.K., Vaval N., Pal S. Performance of the EOMIP-CCSD(2) method for determining the structure and properties of doublet radicals: a benchmark investigation. J. Chem. Theory Comput. 2013, 9:4313-4331.
    • (2013) J. Chem. Theory Comput. , vol.9 , pp. 4313-4331
    • Dutta, A.K.1    Vaval, N.2    Pal, S.3
  • 28
    • 84883741141 scopus 로고    scopus 로고
    • New implementation of high-level correlated methods using a general block tensor library for high-performance electronic structure calculations
    • Epifanovsky E., Wormit M., Kuś T., Landau A., Zuev D., Khistyaev K., Manohar P., Kaliman I., Dreuw A., Krylov A.I. New implementation of high-level correlated methods using a general block tensor library for high-performance electronic structure calculations. J. Comput. Chem. 2013, 34:2293-2309.
    • (2013) J. Comput. Chem. , vol.34 , pp. 2293-2309
    • Epifanovsky, E.1    Wormit, M.2    Kuś, T.3    Landau, A.4    Zuev, D.5    Khistyaev, K.6    Manohar, P.7    Kaliman, I.8    Dreuw, A.9    Krylov, A.I.10
  • 29
    • 84899806634 scopus 로고    scopus 로고
    • Isotopic composition of passively collected nitrogen dioxide emissions: vehicle, soil and livestock source signatures
    • Felix J.D., Elliott E.M. Isotopic composition of passively collected nitrogen dioxide emissions: vehicle, soil and livestock source signatures. Atmos. Environ. 2014, 92:359-366.
    • (2014) Atmos. Environ. , vol.92 , pp. 359-366
    • Felix, J.D.1    Elliott, E.M.2
  • 30
    • 84858648126 scopus 로고    scopus 로고
    • x: influence of emission controls and implications for global emission inventories
    • x: influence of emission controls and implications for global emission inventories. Environ. Sci. Technol. 2012, 46:3528-3535.
    • (2012) Environ. Sci. Technol. , vol.46 , pp. 3528-3535
    • Felix, J.D.1    Elliott, E.M.2    Shaw, S.L.3
  • 33
    • 0001816397 scopus 로고
    • - nitrogen isotope composition in rain collected at Jülich, Germany
    • - nitrogen isotope composition in rain collected at Jülich, Germany. Tellus 1978, 30:83-92.
    • (1978) Tellus , vol.30 , pp. 83-92
    • Freyer, H.D.1
  • 34
    • 18844473330 scopus 로고
    • On the interaction of isotopic exchange processes with photochemical reactions in atmospheric oxides of nitrogen
    • Freyer H.D., Kley D., Volz-Thomas A., Kobel K. On the interaction of isotopic exchange processes with photochemical reactions in atmospheric oxides of nitrogen. J. Geophys. Res. 1993, 98:14791-14796.
    • (1993) J. Geophys. Res. , vol.98 , pp. 14791-14796
    • Freyer, H.D.1    Kley, D.2    Volz-Thomas, A.3    Kobel, K.4
  • 37
    • 66749183652 scopus 로고    scopus 로고
    • Anthropogenic impacts on nitrogen isotopes of ice-core nitrate
    • 1288-1288
    • Hastings M.G., Jarvis J.C., Steig E.J. Anthropogenic impacts on nitrogen isotopes of ice-core nitrate. Science 2009, 324. 1288-1288.
    • (2009) Science , vol.324
    • Hastings, M.G.1    Jarvis, J.C.2    Steig, E.J.3
  • 38
    • 0025679670 scopus 로고
    • x from vehicle engines and coal-fired power stations
    • x from vehicle engines and coal-fired power stations. Tellus B 1990, 42:304-307.
    • (1990) Tellus B , vol.42 , pp. 304-307
    • Heaton, T.H.E.1
  • 39
    • 0012577172 scopus 로고
    • Ab initio molecular orbital theory
    • Hehre W.J. Ab initio molecular orbital theory. Acc. Chem. Res. 1976, 9:399-406.
    • (1976) Acc. Chem. Res. , vol.9 , pp. 399-406
    • Hehre, W.J.1
  • 41
    • 34249725082 scopus 로고    scopus 로고
    • Experimental vibrational zero-point energies: diatomic molecules
    • Irikura K.K. Experimental vibrational zero-point energies: diatomic molecules. J. Phys. Chem. Ref. Data 2007, 36:389-397.
    • (2007) J. Phys. Chem. Ref. Data , vol.36 , pp. 389-397
    • Irikura, K.K.1
  • 43
    • 0007098172 scopus 로고
    • Isotope enrichment factors for nitrogen-15 in the nitric oxide-nitric acid exchange system
    • Kauder L.N., Taylor T.I., Spindel W. Isotope enrichment factors for nitrogen-15 in the nitric oxide-nitric acid exchange system. J. Chem. Phys. 1959, 31:232-235.
    • (1959) J. Chem. Phys. , vol.31 , pp. 232-235
    • Kauder, L.N.1    Taylor, T.I.2    Spindel, W.3
  • 44
    • 84961980743 scopus 로고
    • COSMO: a new approach to dielectric screening in solvents with explicit expressions for the screening energy and its gradient
    • Klamt A., Schüürmann G. COSMO: a new approach to dielectric screening in solvents with explicit expressions for the screening energy and its gradient. J. Chem. Soc. Perkin Trans. 1993, 2:799-805.
    • (1993) J. Chem. Soc. Perkin Trans. , vol.2 , pp. 799-805
    • Klamt, A.1    Schüürmann, G.2
  • 45
    • 0002412899 scopus 로고
    • Atomic treatment of mineral-water surface reactions
    • Lasaga A.C. Atomic treatment of mineral-water surface reactions. Rev. Mineral. Geochem. 1990, 23:17-85.
    • (1990) Rev. Mineral. Geochem. , vol.23 , pp. 17-85
    • Lasaga, A.C.1
  • 47
    • 0033547327 scopus 로고    scopus 로고
    • x emissions from ships on tropospheric photochemistry and climate
    • x emissions from ships on tropospheric photochemistry and climate. Nature 1999, 402:167-170.
    • (1999) Nature , vol.402 , pp. 167-170
    • Lawrence, M.G.1    Crutzen, P.J.2
  • 48
    • 0345491105 scopus 로고
    • Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
    • Lee C., Yang W., Parr R.G. Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density. Phys. Rev. B 1988, 37:785.
    • (1988) Phys. Rev. B , vol.37 , pp. 785
    • Lee, C.1    Yang, W.2    Parr, R.G.3
  • 50
    • 46549084127 scopus 로고    scopus 로고
    • Nitrogen isotopic signature of soil-released nitric oxide (NO) after fertilizer application
    • Li D., Wang X. Nitrogen isotopic signature of soil-released nitric oxide (NO) after fertilizer application. Atmos. Environ. 2008, 42:4747-4754.
    • (2008) Atmos. Environ. , vol.42 , pp. 4747-4754
    • Li, D.1    Wang, X.2
  • 51
    • 1942532839 scopus 로고    scopus 로고
    • EDF2: a density functional for predicting molecular vibrational frequencies
    • Lin C.Y., George M.W., Gill P.M. EDF2: a density functional for predicting molecular vibrational frequencies. Aust. J. Chem. 2004, 57:365-370.
    • (2004) Aust. J. Chem. , vol.57 , pp. 365-370
    • Lin, C.Y.1    George, M.W.2    Gill, P.M.3
  • 52
    • 84961986620 scopus 로고    scopus 로고
    • Ab initio molecular orbital calculations for boron isotope fractionations on boric acids and borates
    • Liu Y., Tossell J.A. Ab initio molecular orbital calculations for boron isotope fractionations on boric acids and borates. Geochim. Cosmochim. Acta 2005, 69:3995-4006.
    • (2005) Geochim. Cosmochim. Acta , vol.69 , pp. 3995-4006
    • Liu, Y.1    Tossell, J.A.2
  • 53
    • 78650173594 scopus 로고    scopus 로고
    • On the proper use of the Bigeleisen-Mayer equation and corrections to it in the calculation of isotopic fractionation equilibrium constants
    • Liu Q., Tossell J.A., Liu Y. On the proper use of the Bigeleisen-Mayer equation and corrections to it in the calculation of isotopic fractionation equilibrium constants. Geochim. Cosmochim. Acta 2010, 74:6965-6983.
    • (2010) Geochim. Cosmochim. Acta , vol.74 , pp. 6965-6983
    • Liu, Q.1    Tossell, J.A.2    Liu, Y.3
  • 54
    • 0020969842 scopus 로고
    • Nitrogen oxides in the troposphere: global and regional budgets
    • Logan J.A. Nitrogen oxides in the troposphere: global and regional budgets. J. Geophys. Res. Oceans 1983, 88:10785-10807.
    • (1983) J. Geophys. Res. Oceans , vol.88 , pp. 10785-10807
    • Logan, J.A.1
  • 57
    • 0036010876 scopus 로고    scopus 로고
    • Reactive nitrogen and public policies for environmental protection
    • Melillo J.M., Cowling E.B. Reactive nitrogen and public policies for environmental protection. AMBIO J. Hum. Environ. 2002, 31:150-158.
    • (2002) AMBIO J. Hum. Environ. , vol.31 , pp. 150-158
    • Melillo, J.M.1    Cowling, E.B.2
  • 58
    • 65249148575 scopus 로고    scopus 로고
    • The role of symmetry in the mass independent isotope effect in ozone
    • Michalski G., Bhattacharya S.K. The role of symmetry in the mass independent isotope effect in ozone. Proc. Natl. Acad. Sci. 2009, 106:5493-5496.
    • (2009) Proc. Natl. Acad. Sci. , vol.106 , pp. 5493-5496
    • Michalski, G.1    Bhattacharya, S.K.2
  • 59
    • 70450241530 scopus 로고
    • Analysis of isotope-effect calculations illustrated with exchange equilibria among oxynitrogen compounds
    • Monse E.U., Spindel W., Stern M.J. Analysis of isotope-effect calculations illustrated with exchange equilibria among oxynitrogen compounds. ACS Adv. Chem. 1969, 89:148-184.
    • (1969) ACS Adv. Chem. , vol.89 , pp. 148-184
    • Monse, E.U.1    Spindel, W.2    Stern, M.J.3
  • 60
    • 0017643261 scopus 로고
    • The isotopic composition of ammonia, nitrogen dioxide and nitrate in the atmosphere
    • Moore H. The isotopic composition of ammonia, nitrogen dioxide and nitrate in the atmosphere. Atmos. Environ. 1967 1977, 11:1239-1243.
    • (1977) Atmos. Environ. 1967 , vol.11 , pp. 1239-1243
    • Moore, H.1
  • 61
    • 33751553699 scopus 로고
    • Ab initio self-consistent field study of the vibrational spectra for nitrate radical geometric isomers
    • Morris V.R., Bhatia S.C., Hall J.H. Ab initio self-consistent field study of the vibrational spectra for nitrate radical geometric isomers. J. Phys. Chem. 1990, 94:7414-7418.
    • (1990) J. Phys. Chem. , vol.94 , pp. 7414-7418
    • Morris, V.R.1    Bhatia, S.C.2    Hall, J.H.3
  • 62
    • 0019727359 scopus 로고
    • Peroxyacetyl nitrate in long-range transported polluted air
    • Nielsen T., Samuelsson U., Grennfelt P., Thomsen E.L. Peroxyacetyl nitrate in long-range transported polluted air. Nature 1981, 293:553-555.
    • (1981) Nature , vol.293 , pp. 553-555
    • Nielsen, T.1    Samuelsson, U.2    Grennfelt, P.3    Thomsen, E.L.4
  • 63
    • 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
    • Oi T. 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. 2000, 37:166-172.
    • (2000) J. Nucl. Sci. Technol. , vol.37 , pp. 166-172
    • Oi, T.1
  • 64
    • 0035358234 scopus 로고    scopus 로고
    • Calculations of reduced partition function ratios of hydrated monoborate anion by the ab initio molecular orbital theory
    • Oi T., Yanase S. Calculations of reduced partition function ratios of hydrated monoborate anion by the ab initio molecular orbital theory. J. Nucl. Sci. Technol. 2001, 38:429-432.
    • (2001) J. Nucl. Sci. Technol. , vol.38 , pp. 429-432
    • Oi, T.1    Yanase, S.2
  • 65
    • 41349084548 scopus 로고    scopus 로고
    • Ab initio calculations for equilibrium fractionations in multiple sulfur isotope systems
    • Otake T., Lasaga A.C., Ohmoto H. Ab initio calculations for equilibrium fractionations in multiple sulfur isotope systems. Chem. Geol. 2008, 249:357-376.
    • (2008) Chem. Geol. , vol.249 , pp. 357-376
    • Otake, T.1    Lasaga, A.C.2    Ohmoto, H.3
  • 69
    • 0002470474 scopus 로고
    • A review of hydrogen, carbon, nitrogen, oxygen, sulphur, and chlorine stable isotope enrichment among gaseous molecules
    • Richet P., Bottinga Y., Janoy M. A review of hydrogen, carbon, nitrogen, oxygen, sulphur, and chlorine stable isotope enrichment among gaseous molecules. Ann. Rev. Earth Planet. Sci. 1977, 5:65-110.
    • (1977) Ann. Rev. Earth Planet. Sci. , vol.5 , pp. 65-110
    • Richet, P.1    Bottinga, Y.2    Janoy, M.3
  • 71
    • 0000512565 scopus 로고    scopus 로고
    • Application of an equation-of-motion coupled cluster method including higher-order corrections to potential energy surfaces of radicals
    • Saeh J.C., Stanton J.F. Application of an equation-of-motion coupled cluster method including higher-order corrections to potential energy surfaces of radicals. J. Chem. Phys. 1999, 111:8275-8285.
    • (1999) J. Chem. Phys. , vol.111 , pp. 8275-8285
    • Saeh, J.C.1    Stanton, J.F.2
  • 72
    • 2142728570 scopus 로고    scopus 로고
    • Theoretical estimates of equilibrium chromium-isotope fractionations
    • Schauble E., Rossman G.R., Taylor H.P. Theoretical estimates of equilibrium chromium-isotope fractionations. Chem. Geol. 2004, 205:99-114.
    • (2004) Chem. Geol. , vol.205 , pp. 99-114
    • Schauble, E.1    Rossman, G.R.2    Taylor, H.P.3
  • 74
    • 34447625365 scopus 로고    scopus 로고
    • Quantum chemical calculations of equilibrium copper (I) isotope fractionations in ore-forming fluids
    • Seo J.H., Lee S.K., Lee I. Quantum chemical calculations of equilibrium copper (I) isotope fractionations in ore-forming fluids. Chem. Geol. 2007, 243:225-237.
    • (2007) Chem. Geol. , vol.243 , pp. 225-237
    • Seo, J.H.1    Lee, S.K.2    Lee, I.3
  • 76
    • 0033452279 scopus 로고    scopus 로고
    • Stratospheric ozone depletion: a review of concepts and history
    • Solomon S. Stratospheric ozone depletion: a review of concepts and history. Rev. Geophys. 1999, 37:275-316.
    • (1999) Rev. Geophys. , vol.37 , pp. 275-316
    • Solomon, S.1
  • 77
    • 64849090000 scopus 로고    scopus 로고
    • IPCC, 2007: Climate change 2007: The physical science basis.
    • Contrib. Work. Group Fourth Assess. Rep. Intergov. Panel Clim. Change.
    • Solomon S., Qin D., Manning M., Chen Z., Marquis M., Averyt K. B., Tignor M. and Miller H. L. (2007) IPCC, 2007: Climate change 2007: The physical science basis. Contrib. Work. Group Fourth Assess. Rep. Intergov. Panel Clim. Change.
    • (2007)
    • Solomon, S.1    Qin, D.2    Manning, M.3    Chen, Z.4    Marquis, M.5    Averyt K., B.6    Tignor, M.7    Miller H., L.8
  • 79
    • 34047248525 scopus 로고    scopus 로고
    • 3 radical. I. The ground electronic state
    • 3 radical. I. The ground electronic state. J. Chem. Phys. 2007, 126:134309.
    • (2007) J. Chem. Phys. , vol.126 , pp. 134309
    • Stanton, J.F.1
  • 81
    • 11744256643 scopus 로고
    • Molecular interactions in solution: an overview of methods based on continuous distributions of the solvent
    • Tomasi J., Persico M. Molecular interactions in solution: an overview of methods based on continuous distributions of the solvent. Chem. Rev. 1994, 94:2027-2094.
    • (1994) Chem. Rev. , vol.94 , pp. 2027-2094
    • Tomasi, J.1    Persico, M.2
  • 82
    • 21144440861 scopus 로고    scopus 로고
    • Calculating the partitioning of the isotopes of Mo between oxidic and sulfidic species in aqueous solution
    • Tossell J.A. Calculating the partitioning of the isotopes of Mo between oxidic and sulfidic species in aqueous solution. Geochim. Cosmochim. Acta 2005, 69:2981-2993.
    • (2005) Geochim. Cosmochim. Acta , vol.69 , pp. 2981-2993
    • Tossell, J.A.1
  • 83
    • 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
    • Truong T.N., Stefanovich E.V. 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. 1995, 240:253-260.
    • (1995) Chem. Phys. Lett. , vol.240 , pp. 253-260
    • Truong, T.N.1    Stefanovich, E.V.2
  • 84
    • 37049172817 scopus 로고
    • The thermodynamic properties of isotopic substances
    • Urey H.C. The thermodynamic properties of isotopic substances. J. Chem. Soc. 1947, 7:562-581.
    • (1947) J. Chem. Soc. , vol.7 , pp. 562-581
    • Urey, H.C.1
  • 85
    • 80054930259 scopus 로고    scopus 로고
    • Isotope effects in chemistry
    • Van Hook W.A. Isotope effects in chemistry. Nukleonika 2011, 56:217-240.
    • (2011) Nukleonika , vol.56 , pp. 217-240
    • Van Hook, W.A.1
  • 89
    • 0035131369 scopus 로고    scopus 로고
    • Theoretical estimation of lithium isotopic reduced partition function ratio for lithium ions in aqueous solution
    • Yamaji K., Makita Y., Watanabe H., Sonoda A., Kanoh H., Hirotsu T., Ooi K. Theoretical estimation of lithium isotopic reduced partition function ratio for lithium ions in aqueous solution. J. Phys. Chem. A 2001, 105:602-613.
    • (2001) J. Phys. Chem. A , vol.105 , pp. 602-613
    • Yamaji, K.1    Makita, Y.2    Watanabe, H.3    Sonoda, A.4    Kanoh, H.5    Hirotsu, T.6    Ooi, K.7
  • 90
    • 36849118678 scopus 로고
    • Fractionation of nitrogen and oxygen isotopes between gaseous NO and liquid NOCl
    • 1255-1255
    • Yeatts L.B. Fractionation of nitrogen and oxygen isotopes between gaseous NO and liquid NOCl. J. Chem. Phys. 1958, 28. 1255-1255.
    • (1958) J. Chem. Phys. , vol.28
    • Yeatts, L.B.1


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.