Density functional and Monte Carlo studies of sulfur. I. Structure and bonding in Sn rings and chains (n = 2 - 18)

Journal of Chemical Physics

Volumn 118, Issue 20, 2003, Pages 9257-9265

  Jones, R O ^a   Ballone, P ^b  

^a FORSCHUNGSZENTRUM JÜLICH   (Germany)

^b UNIVERSITY OF MESSINA   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMS; CHEMICAL BONDS; COMPUTER SIMULATION; FREQUENCIES; ISOMERS; MOLECULAR STRUCTURE; MONTE CARLO METHODS; PHASE TRANSITIONS; POTENTIAL ENERGY; PROBABILITY DENSITY FUNCTION; REACTION KINETICS;

LIQUID LIQUID PHASE TRANSITIONS; VIBRATIONAL FREQUENCIES;

SULFUR;

EID: 0037864224     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1568081     Document Type: Article

References (56)

1. J. Donohue, The Structure of the Elements (Wiley, New York, 1974), Chap. 9.
2. B. Meyer, Chem. Rev. 76, 367 (1976).
3. R. Steudel, in Studies in Inorganic Chemistry, edited by A. Müller and B. Krebs (Elsevier, Amsterdam, 1984), Vol. 5, p. 3, and references therein.
4. D. Hohl, R. O. Jones, R. Car, and M. Parrinello, J. Chem. Phys. 89, 6823 (1988).
5. K. Raghavachari, C. McM. Rohlfing, and J. S. Binkley, J. Chem. Phys. 93, 5862 (1990).
6. T. P. Martin, J. Chem. Phys. 81, 4426 (1984).
7. S. Hunsicker, R. O. Jones, and G. Ganteför, J. Chem. Phys. 102, 5917 (1995), and references therein.
8. M. D. Chen, M. L. Liu, L. S. Zheng, Q. E. Zhang, and C. T. Au, Chem. Phys. Lett. 350, 119 (2001).
9. M. D. Chen, M. L. Liu, L. S. Zheng, Q. E. Zhang, and C. T. Au, J. Mol. Struct.: THEOCHEM 548, 133 (2001).
10. L. Peter, Phosphorus, Sulfur Silicon Relat. Elem. 168, 87 (2001), and private communication.
11. S. Millefiori and A. Alparone, J. Phys. Chem. A 105, 9489 (2001).
12. J. Cioslowski, A. Szarecka, and D. Moncrieff, J. Phys. Chem. A 105, 501 (2001).
13. J. Cioslowski, A. Szarecka, and D. Moncrieff, Mol. Phys. 100, 1559 (2002).
14. M. W. Wong, Y. Steudel, and R. Steudel, Chem. Phys. Lett. 364, 387 (2002).
15. R. Steudel, R. Strauss, and L. Koch, Angew. Chem. 97, 58 (1985).
16. F. Boué, J. P. Ambroise, R. Bellissent, and P. Pfeuty, J. Phys. I 2, 969 (1992).
17. A. D. Alvarenga, M. Grimsditch, S. Susman, and S. C. Rowland, J. Phys. Chem. 100, 11456 (1996).
18. C. Biermann, R. Winter, C. Benmore, and P. A. Egelstaff, J. Non-Cryst. Solids 232-234, 309 (1998), and references therein.
19. G. Gee, Trans. Faraday Soc. 48, 515 (1952).
20. A. V. Tobolsky and A. Eisenberg, J. Am. Chem. Soc. 81, 780 (1959).
21. R. L. Scott, J. Phys. Chem. 69, 261 (1965).
22. J. C. Wheeler and P. Pfeuty, Phys. Rev. A 24, 1050 (1981).
23. F. H. Stillinger, T. A. Weber, and R. A. LaViolette, J. Chem. Phys. 85, 6460 (1986).
24. M. A. Anisimov, K. I. Kugel, and T. Y. Lisovskaya, High Temp. 25, 165 (1987).
25. L. Descôtes and C. Bichara, J. Non-Cryst. Solids 192-193, 627 (1995).
26. J. S. Tse and D. D. Klug, Phys. Rev. B 59, 34 (1999).
27. K. Dodgson, R. E. Heath, and J. A. Semlyen, Polymer 40, 3995 (1999), and references therein.
28. J. Dudowicz, K. F. Freed, and J. F. Douglas, J. Chem. Phys. 111, 7116 (1999)
29. J. Dudowicz, K. F. Freed, and J. F. Douglas, J. Chem. Phys. 112, 1002 (2001)
30. J. Dudowicz, K. F. Freed and J. F. Douglas, J. Chem. Phys. 113, 434 (2001).
31. P. Ballone and R. O. Jones, J. Chem. Phys. 115, 3895 (2001).
32. P. Ballone and R. O. Jones, J. Chem. Phys. 116, 7724 (2002).
33. P. Ballone and R. O. Jones, J. Chem. Phys. 117, 6841 (2002).
34. S. C. Greer, J. Phys. Chem. B 102, 543, (1998)
35. S. C. Greer, Annu. Rev. Phys. Chem. 53, 173 (2002), and references therein.
36. DEGAUSS program, UniChem package of Oxford Molecular Group (triple zeta basis with polarization functions TZVP, auxiliary basis A1).
37. N. Godbout, D. R. Salahub, J. W. Andzelm, and E. Wimmer, Can. J. Chem. 70, 560 (1992).
38. J. P. Perdew and Y. Wang, Phys. Rev. B 45, 13244 (1992).
39. CPMD, Version 3.4, J. Hutter et al., MPI für Festkörpreforschung and IBM Research 1990-2000.
40. N. Troullier and J. L. Martins, Phys. Rev. B 43, 1993 (1991).
41. See EPAPS Documents No. E-JCPSA6-118-308320 for atomic coordinates and energies of all structures and vibration frequencies of most. A direct link to this document may be found in the online article's HTML reference section. The document may also be reached via the EPAPS homepage (http://www.aip.org /pubservs/epaps.html) or from ftp.aip.org in the directory /epaps/. See the EPAPS homepage for more information.
42. K. P. Huber and G. Herzberg, Molecular Spectra and Molecular Structure. IV. Constants of Diatomic Molecules (Van Nostrand Reinhold, New York, 1979).
43. P. Lenain, E. Picquenard, J.L. Lesne, and J. Corset, J. Mol. Struct. 142, 355 (1986).
44. G. Orlova and J. D. Goddard, J. Phys. Chem. A 103, 6825 (1999). Density functional calculations with the BLYP approximation to the exchange-correlation energy.
45. G. D. Brabson, Z. Mielke, and L. Andrews, J. Phys. Chem. 95, 79 (1991).
46. R. Steudel, J. Steidel, J. Pickardt, F. Schuster, and R. Reinhardt, Z. Naturforsch. A 35, 1378 (1980).
47. R. Steudel, M. Papavassiliou, D. Jensen, and K. Seppelt, Z. Naturforsch B 43b, 245 (1988).
48. R.O. Jones and D. Hohl, Int. J. Quantum Chem., Quantum Chem. Symp. 24, 141 (1991).
49. R. Steudel, K. Bergemann, J. Buschmann, and P. Luger, Inorg. Chem. 35, 2184 (1996).
50. R. Steudel, J. Steidel, and T. Sandow, Z. Naturforsch. B 41b, 958 (1986).
51. J. Steidel and R. Steudel, Z. Anorg. Allg. Chem. 476, 171 (1981).
52. R. Steudel, O. Schumann, J. Buschmann, and P. Luger, Angew. Chem. 110, 2502 (1998).
53. M. Schmidt, E. Wilhelm, T. Debaerdemaeker, E. Hellner, and A. Kutoglu, Z. Anorg. Allg. Chem. 405, 153 (1974).
54. H. Radscheit and J. A. Gardner, J. Non-Cryst. Solids 35/36, 1263 (1980).
55. J. A. Poulis and W. Derbyshire, Trans. Faraday Soc. 59, 559 (1963).
56. R. Steudel (private communication).