Modeling nuclear volume isotope effects in crystals

Proceedings of the National Academy of Sciences of the United States of America

Volumn 110, Issue 44, 2013, Pages 17714-17719

  Schauble, Edwin A ^a  

^a UNIVERSITY OF CALIFORNIA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CADMIUM; ISOTOPE; MERCUROUS CHLORIDE; MERCURY; MERCURY SULFIDE; PLATINUM; URANIUM;

ARTICLE; CRYSTAL; FRACTIONATION; PRIORITY JOURNAL;

MASS INDEPENDENT FRACTIONATION; MÖSSBAUER SPECTROSCOPY; NUCLEAR FIELD SHIFT;

CADMIUM; CADMIUM COMPOUNDS; ISOTOPES; MERCURY; MERCURY COMPOUNDS; MODELS, CHEMICAL; OXIDES; SPECTROSCOPY, MOSSBAUER; TIN;

EID: 84887105143     PISSN: 00278424     EISSN: 10916490     Source Type: Journal    
DOI: 10.1073/pnas.1216216110     Document Type: Article

References (63)

1. Bigeleisen J (1996) Nuclear size and shape effects in chemical reactions. Isotope chemistry of the heavy elements. J Am Chem Soc 118(15):3676-3680.
2. Wombacher F, Rehkämper M, Mezger K (2004) Determination of the mass-dependence of cadmium isotope fractionation during evaporation. Geochim Cosmochim Acta 68(10):2349-2357.
3. Zheng W, Hintelmann H (2010) Nuclear field shift effect in isotope fractionation of mercury during abiotic reduction in the absence of light. J Phys Chem A 114(12): 4238-4245.
4. Schauble EA (2007) Role of nuclear volume in driving equilibrium stable isotope fractionation of mercury, thallium, and other very heavy elements. Geochim Cosmochim Acta 71(9):2170-2189.
5. Abe M, Suzuki T, Fujii Y, Hada M (2008) An ab initio study based on a finite nucleus model for isotope fractionation in the U(III)-U(IV) exchange reaction system. J Chem Phys 128(14):144309.
6. Abe M, Suzuki T, Fujii Y, Hada M, Hirao K (2008) An ab initio molecular orbital study of the nuclear volume effects in uranium isotope fractionations. J Chem Phys 129(16): 164309.
7. Wiederhold JG, et al. (2010) Equilibrium mercury isotope fractionation between dissolved Hg(II) species and thiol-bound Hg. Environ Sci Technol 44(11):4191-4197.
8. Nomura M, Higuchi N, Fujii Y (1996) Mass dependence of uranium isotope effects in the U(IV)-U(VI) exchange reaction. J Am Chem Soc 118(38):9127-9130.
9. Fujii Y, et al. (1989) An anomalous isotope effect of 235U in U(IV)-U(VI) chemical exchange. Z Naturforsch A 44(5):395-398.
10. King WH (1984) Isotope Shifts in Atomic Spectra (Physics of Atoms and Molecules). (Plenum, New York).
11. Knyazev DA, Semin GK, Bochkarev AV (1999) Nuclear quadrupole contribution to the equilibrium isotope effect. Polyhedron 18(20):2579-2582.
12. Fujii T, Moynier F, Albarède F (2006) Nuclear field vs nucleosynthetic effects as cause of isotopic anomalies in the early solar system. Earth Planet Sci Lett 247(1-2):1-9.
13. Fujii T, Moynier F, Albarède F (2006) Mass-independent isotope fractionation of molybdenum and ruthenium and the origin of isotopic anomalies in Murchison. Astrophys J 647(2):1506-1516.
14. Fujii T, Moynier F, Albarede F (2009) The nuclear field shift effect in chemical exchange reactions. Chem Geol 267(3-4):139-156.
15. Knyazev DA, Myasoedov DF (2001) Specific effects of heavy nuclei in chemical equilibrium. Sep Sci Technol 36(8-9):1677-1696.
16. Abe M, Suzuki T, Fujii Y, Hada M, Hirao K (2010) Ligand effect on uranium isotope fractionations caused by nuclear volume effects: An ab initio relativistic molecular orbital study. J Chem Phys 133(4):044309.
17. Fujii T, Moynier F, Agranier A, Ponzevera E, Abe M (2011) Nuclear field shift effect of lead in ligand exchange reaction using a crown ether. Proc Radiochim Acta 1:387-392.
18. Estrade N, Carignan J, Sonke JE, Donard OFX (2009) Mercury isotope fractionation during liquid-vapor evaporation experiments. Geochim Cosmochim Acta 73(10): 2693-2711.
19. Ghosh S, Schauble EA, Lacrampe Couloume G, Blum JD, Bergquist BA (2013) Estimation of nuclear volume dependent fractionation of mercury isotopes in equilibrium liquid-vapor evaporation experiments. Chem Geol 336:5-12.
20. Weyer S, et al. (2008) Natural fractionation of 238U/235U. Geochim Cosmochim Acta 72(2):345-359.
21. Brennecka GA, Borg LE, Hutcheon ID, Sharp MA, Anbar AD (2010) Natural variations in uranium isotope ratios of uranium ore concentrates: Understanding the 238U/235U fractionation mechanism. Earth Planet Sci Lett 291(1-4):228-233.
22. Kaiser B, Rademann K (1992) Photoelectron spectroscopy of neutral mercury clusters Hgx (x
23. Singh PP, Dy KS (1990) Evolution of bulk-like properties in mercury microclusters. Z Phys D 17(4):309-312.
24. Kohn W, Sham LJ (1965) Self-consistent equations including exchange and correlation effects. Phys Rev A 140(4A):1133-1138.
25. Perdew JP, et al. (2008) Restoring the density-gradient expansion for exchange in solids and surfaces. Phys Rev Lett 100(13):136406.
26. Blöchl PE (1994) Projector augmented-wave method. Phys Rev B Condens Matter 50(24):17953-17979.
27. Kresse G, Joubert D (1999) From ultrasoft pseudopotentials to the projector augmented- wave method. Phys Rev B 59(3):1758-1775.
28. Zwanziger JW (2009) Computation of Mössbauer isomer shifts from first principles. J Phys Condens Matter 21(19):195501.
29. Knecht S, et al. (2011) Mössbauer spectroscopy for heavy elements: A relativistic benchmark study of mercury. Theor Chem Acc 129(3-5):631-650.
30. Fujii T, Moynier F, Telouk P, Albarède F (2009) Nuclear field shift effect in the isotope exchange reaction of cadmium using a crown ether. Chem Geol 267(3-4):157-163.
31. Moynier F, Fujii T, Telouk P (2009) Mass-independent isotopic fractionation of tin in chemical exchange reaction using a crown ether. Anal Chim Acta 632(2):234-239.
32. Svane A, Christensen NE, Rodriguez CO, Methfessel M (1997) Calculations of hyperfine parameters in tin compounds. Phys Rev B 55(18):12572-12577.
33. Kurian R, Filatov M (2009) Calibration of 119Sn isomer shift using ab initio wave function methods. J Chem Phys 130(12):124121.
34. Gonze X, et al. (2009) ABINIT: First-principles approach of materials and nanosystem properties. Comput Phys Commun 180(12):2582-2615.
35. Torrent M, Jollet F, Bottin F, Zerah G, Gonze X (2008) Implementation of the projector augmented-wave method in the ABINIT code. Application to the study of iron under pressure. Comput Mater Sci 42(2):337-351.
36. Perdew JP, Wang Y (1992) Accurate and simple analytic representation of the electron- gas correlation energy. Phys Rev B Condens Matter 45(23):13244-13249.
37. Perdew JP, Burke K, Ernzerhof M (1996) Generalized gradient approximation made simple. Phys Rev Lett 77(18):3865-3868.
38. Holzwarth NAW, Tackett AR, Matthews GE (2001) A projector augmented wave (PAW) code for electronic structure calculations, Part I: Atompaw for generating atom-centered functions. Comput Phys Commun 135(3):329-347.
39. Shadwick BA, Talman JD, Norman MR (1989) A program to compute variationally optimized relativistic atomic potentials. Comput Phys Commun 54(1):95-102.
40. Dewaele A, Torrent M, Loubeyre P, Mezouar M (2008) Compression curves of transition metals in the Mbar range: Experiments and projector augmented-wave calculations. Phys Rev B 78(10):104102.
41. Saue T, et al. (2010) DIRAC, a relativistic ab initio electronic structure program, release DIRAC10. Available at http://dirac.chem.vu.nl. Accessed March 25, 2011.
42. Bast R, et al. (2011) DIRAC, a relativistic ab initio electronic structure program, release DIRAC11. Available at http://dirac.chem.vu.nl. Accessed May 25, 2012.
43. Dyall KG (2004) Relativistic double-zeta, triple-zeta, and quadruple-zeta basis sets for the 5 d elements Hf-Hg. Theor Chem Acc 112(5-6):403.
44. Dyall KG (2007) Relativistic double-zeta, triple-zeta, and quadruple-zeta basis sets for the 4d elements Y-Cd. Theor Chem Acc 117(4):483-489.
45. Dyall KG (2006) Relativistic quadruple-zeta and revised triple-zeta and double-zeta basis sets for the 4p, 5p, and 6p elements. Theor Chem Acc 115(5):441.
46. Dunning TH (1989) Gaussian-basis sets for use in correlated molecular calculations I. The atoms boron through neon and hydrogen. J Chem Phys 90(2):1007-1023.
47. Wilson AK, Woon DE, Peterson KA, Dunning TH (1999) Gaussian basis sets for use in correlated molecular calculations IX. The atoms gallium through krypton. J Chem Phys 110(16):7667-7676.
48. Woon DE, Dunning TH (1993) Gaussian-basis sets for use in correlated molecular calculations III. The atoms aluminum through argon. J Chem Phys 98(2):1358-1371.
49. Visscher L (1997) Approximate molecular Dirac-Coulomb calculations using a simple Coulombic correction. Theor Chem Acc 98(2-3):68-70.
50. Saue T, Fægri K, Helgaker T, Gropen O (1997) Principles of direct 4-component relativistic SCF: Application to cesium auride. Mol Phys 91(5):937-950.
51. Angeli I (2004) A consistent set of nuclear rms charge radii: Properties of the radius surface R (N, Z). At Data Nucl Data Tables 87(2):185-206.
52. Fricke G, Heilig K (2004) Group I: Elementary Particles, Nuclei and Atoms. Nuclear Charge Radii (Landolt-Börnstein: Numerical Data and Functional Relationships in Science and Technology, New Series) (Springer, Berlin), Vol 20.
53. Mattheiss LF, Warren WW (1977) Band model for electronic-structure of expanded liquid mercury. Phys Rev B 16(2):624-638.
54. Young ED, Galy A, Nagahara H (2002) Kinetic and equilibrium mass-dependent isotope fractionation laws in nature and their geochemical and cosmochemical significance. Geochim Cosmochim Acta 66(6):1095-1104.
55. Calos NJ, Kennard CHL (1989) The structure of calomel, Hg2Cl2, derived from neutron powder data. Z Kristallogr 187(3-4):305-307.
56. Seltzer EC (1969) K X-ray isotope shifts. Phys Rev 188(4):1916-1919.
57. Foures L, Grannec J, Potin Y, Hagenmuller P (1986) Mössbauer resonance investigations on the SnF2-SnF4 system. Solid State Commun 59(12):833-837.
58. Stevens JG (1983) Isomer shift reference scales. Hyperfine Interact 13(1-3):221-236.
59. Bird SRA, Donaldson JD, Silver J (1972) The Mössbauer effect in tin(II) compounds. Part XII. The spectra of the chloro- and bromo-stannates(II). J Chem Soc Dalton Trans 18:1950-1953.
60. Yamanaka T, Kato A (1976) Mössbauer effect study of 57Fe and 119Sn in stannite, stannoidite, and mawsonite. Am Mineral 61(3-4):260-265.
61. Di Benedetto F, et al. (2005) 57Fe- and 119Sn- Mössbauer study on stannite (Cu2FeSnS4)- kesterite (Cu2ZnSnS4) solid solution. Phys Chem Miner 31(10):683-690.
62. Herber RH (1983) Mössbauer lattice temperature of tetragonal (P4/nmm) SnO. Phys Rev B 27(7):4013-4017.
63. Polyakov VB, Mineev SD, Clayton RN, Hu G, Mineev KS (2005) Determination of tin equilibrium isotope fractionation factors from synchrotron radiation experiments. Geochim Cosmochim Acta 69(23):5531-5536.