Nuclear quadrupole moment determination of 35Cl, 79Br, and 127I

Physical Review B - Condensed Matter and Materials Physics

Volumn 69, Issue 12, 2004, Pages 1251011-1251016

  Alonso, R E ^a   Svane, A ^b   Rodriguez C O ^c   Christensen, N E ^b  

^a UNIVERSIDAD NACIONAL DE LA PLATA   (Argentina)

^b AARHUS UNIVERSITY   (Denmark)

^c IFLYSIB   (Denmark)

Author keywords

[No Author keywords available]

Indexed keywords

BROMINE; CHLORINE; IODINE;

ARTICLE; CALCULATION; COMPARATIVE STUDY; CORRELATION ANALYSIS; ELECTRIC FIELD; METHODOLOGY; QUADRUPOLE MASS SPECTROMETRY; STATISTICAL ANALYSIS; VALIDATION PROCESS;

EID: 2342428758     PISSN: 01631829     EISSN: None     Source Type: Journal    
DOI: None     Document Type: Article

References (45)

1. D. Canet, Nuclear Magnetic Resonance: Concepts and Methods (Wiley, Chichester, 1996).
2. G.K. Semin, T.A. Babushkina, and G.G. Yakobson, Nuclear Quadrupole Resonance in Chemistry (Wiley, New York, 1975).
3. H. Frauenfelder and R.M. Steffen, in Alpha-, Beta-, and Gamma-Ray Spectroscopy, edited by K. Siegbahn (North-Holland, Amsterdam, 1968), Vol. 2, p. 997.
4. N.N. Greenwood and T.C. Gibb, Mössbauer Spectroscopy (Chapman and Hall, London, 1971).
5. Mössbauer Spectroscopy, edited by U. Gonser (Springer, Berlin, 1975).
6. J.A. Weil, J.R. Bolton, and J.A. Wertz, Electron Paramagnetic Resonance: Elementary Theory and Practical Applications (Wiley, New York, 1994).
7. O.K. Andersen, Phys. Rev. B 12, 3060 (1975).
8. D.D. Koelling and G.O. Arbman, J. Phys. F: Met. Phys. 5, 2041 (1975).
9. M. Methfessel, Phys. Rev. B 38, 1537 (1988); M. Methfessel, C.O. Rodriguez, and O.K. Andersen, ibid. 40, 2009 (1989).
10. M. Methfessel, Phys. Rev. B 38, 1537 (1988); M. Methfessel, C.O. Rodriguez, and O.K. Andersen, ibid. 40, 2009 (1989).
11. P. Dufek, P. Blaha, and K. Schwarz, Phys. Rev. Lett. 75, 3545 (1995).
12. A. Svane, N.E. Christensen, C.O. Rodriguez, and M. Methfessel, Phys. Rev. B 55, 12 572 (1997); A. Svane, L. Petit, W.M. Temmerman, and Z. Szotek, ibid. 66, 085110 (2002).
13. A. Svane, N.E. Christensen, C.O. Rodriguez, and M. Methfessel, Phys. Rev. B 55, 12 572 (1997); A. Svane, L. Petit, W.M. Temmerman, and Z. Szotek, ibid. 66, 085110 (2002).
14. A. Svane, Phys. Rev. B 68, 064422 (2003).
15. P.E. Lippens, Phys. Rev. B 60, 4576 (1999).
16. P. Blaha, K. Schwarz, W. Faber, and J. Luitz, Hyperfine Interact. 126, 389 (2000).
17. M. Fanciulli, A. Zenkevich, I. Wenneker, A. Svane, N.E. Christensen, and G. Weyer, Phys. Rev. B 54, 15 985 (1996); M. Fanciulli, C. Rosenblad, G. Weyer, A. Svane, N.E. Christensen, and H. von Känel, J. Phys.: Condens. Matter 9, 1619 (1997); M. Fanciulli, G. Weyer, A. Svane, N.E. Christensen, H. von Känel, E. Müller, N. Onda, L. Miglio, F. Tavazza, and M. Celino, Phys. Rev. B 59, 3675 (1999); M. Corti, A. Gabetta, M. Fanciulli, A. Svane, and N.E. Christensen, ibid. 67, 064416 (2003).
18. M. Fanciulli, A. Zenkevich, I. Wenneker, A. Svane, N.E. Christensen, and G. Weyer, Phys. Rev. B 54, 15 985 (1996); M. Fanciulli, C. Rosenblad, G. Weyer, A. Svane, N.E. Christensen, and H. von Känel, J. Phys.: Condens. Matter 9, 1619 (1997); M. Fanciulli, G. Weyer, A. Svane, N.E. Christensen, H. von Känel, E. Müller, N. Onda, L. Miglio, F. Tavazza, and M. Celino, Phys. Rev. B 59, 3675 (1999); M. Corti, A. Gabetta, M. Fanciulli, A. Svane, and N.E. Christensen, ibid. 67, 064416 (2003).
19. M. Fanciulli, A. Zenkevich, I. Wenneker, A. Svane, N.E. Christensen, and G. Weyer, Phys. Rev. B 54, 15 985 (1996); M. Fanciulli, C. Rosenblad, G. Weyer, A. Svane, N.E. Christensen, and H. von Känel, J. Phys.: Condens. Matter 9, 1619 (1997); M. Fanciulli, G. Weyer, A. Svane, N.E. Christensen, H. von Känel, E. Müller, N. Onda, L. Miglio, F. Tavazza, and M. Celino, Phys. Rev. B 59, 3675 (1999); M. Corti, A. Gabetta, M. Fanciulli, A. Svane, and N.E. Christensen, ibid. 67, 064416 (2003).
20. M. Fanciulli, A. Zenkevich, I. Wenneker, A. Svane, N.E. Christensen, and G. Weyer, Phys. Rev. B 54, 15 985 (1996); M. Fanciulli, C. Rosenblad, G. Weyer, A. Svane, N.E. Christensen, and H. von Känel, J. Phys.: Condens. Matter 9, 1619 (1997); M. Fanciulli, G. Weyer, A. Svane, N.E. Christensen, H. von Känel, E. Müller, N. Onda, L. Miglio, F. Tavazza, and M. Celino, Phys. Rev. B 59, 3675 (1999); M. Corti, A. Gabetta, M. Fanciulli, A. Svane, and N.E. Christensen, ibid. 67, 064416 (2003).
21. P. Pyykkö, Mol. Phys. 99, 1617 (2001).
22. G. Martínez-Pinedo, P. Schwerdtfeger, E. Caurier, K. Langanke, W. Nazarewicz, and T. Söhnel, Phys. Rev. Lett. 87, 062701 (2001).
23. J. Bieroń, P. Pyykkö, D. Sundholm, V. Kellö, and A.J. Sadlej, Phys. Rev. A 64, 052507 (2001).
24. J. Ehmann and M. Fähnle, Phys. Rev. B 55, 7478 (1997).
25. P. Blaha, K. Schwarz, G.K.H. Madsen, D. Kvasnicka, and J. Luitz, WIEN2k, An Augmented Plan Wave + Local Orbitals Program for Calculating Crystal Properties (Karlheinz Schwarz, Technical University, Vienna, Austria, 2001).
26. D. Singh, Phys. Rev. B 43, 6388 (1991).
27. J.P. Perdew, K. Burke, and M. Emzerhof, Phys. Rev. Lett. 77, 3865 (1996).
28. R.W.G. Wyckoff, Crystal Structures (Plenum Press, New York, 1972), Vols. 1 and 2.
29. K. Schwarz, C. Ambrosch-Draxl, and P. Blaha, Phys. Rev. B 42, 2051 (1990).
30. K. Schwarz and P. Blaha, Z. Naturforsch., A: Phys. Sci. 47, 197 (1992).
31. A. Lipka, Acta Crystallogr., Sect. B: Struct. Crystallogr. Cryst. Chem. 35, 3020 (1979).
32. D.W. Cushen and R. Hulme, J. Chem. Soc. 1964, 4162.
33. D.W. Cushen and R. Hulme, J. Chem. Soc. 1962, 2218.
34. G.L. Brenemann and R.D. Willett, Acta Crystallogr., Sect. B: Struct. Crystallogr. Cryst. Chem. B25, 1073 (1969).
35. H. Negita, T. Okuda, and M. Kashima, J. Chem. Phys. 45, 1076 (1966).
36. J. Trotter and T. Zobel, Z. Kristallogr. 123, 67 (1966).
37. Temperature effects on the EFG can become substantial in cases, where temperature induces significant changes to structural parameters, or where significant redistribution of electronic charge occurs, such as, e.g., in narrow-gap semiconductors [N.E. Christensen, I. Wenneker, A. Svane, and M. Fanciulli, Phys. Status Solidi B 198, 23 (1996)].
38. D. Sundholm and J. Olsen, J. Chem. Phys. 98, 7152 (1993).
39. R.M. Sternheimer, Phys. Rev. A 6, 1702 (1972).
40. S. Kojima, K. Tsukada, S. Ogawa, and A. Shimauchi, J. Chem. Phys. 23, 1963 (1955).
41. M. Pasternak and T. Sonnino, J. Chem. Phys. 48, 1997 (1968).
42. N.E. Christensen (unpublished).
43. P. Schwerdtfeger, T. Söhnel, M. Pernpointner, J.K. Laerdahl, and F.E. Wagner, J. Chem. Phys. 115, 5913 (2001).
44. O.Kh. Poleshchuk, J.N. Latosińska, and V.G. Yakimov, Phys. Chem. Chem. Phys. 2, 1877 (2000).
45. H. Haas and D.A. Shirley, J. Chem. Phys. 58, 3339 (1973).