Basis Set and Correlation Effects in the Calculation of Accurate Gas Phase Dimerization Energies of Two M+2 to Give M2+4 (M = S, Se)

Journal of Computational Chemistry

Volumn 21, Issue 3, 2000, Pages 218-226

  Jenkins, H Donald B ^a   Jitariu, Luminita C ^a   Krossing, Ingo ^b   Passmore, Jack ^c   Suontamo, Reijo ^d  

^a UNIVERSITY OF WARWICK   (United Kingdom)

^b UNIVERSITY OF KARLSRUHE   (Germany)

^c UNIVERSITY OF NEW BRUNSWICK   (Canada)

^d UNIVERSITY OF JYVÄSKYLÄ   (Finland)

Author keywords

Compound methods; Correlation and basis set limit; Disulfur and diselenium radical cation; Gas phase dimerization energies; Tetrasulfur and tetraselenium dication

Indexed keywords

EID: 0000869391     PISSN: 01928651     EISSN: None     Source Type: Journal    
DOI: 10.1002/(SICI)1096-987X(200002)21:3<218::AID-JCC5>3.0.CO;2-B     Document Type: Article

References (46)

1. (a) Burford, N.; Passmore, J.; Sanders, J. C. P. From Atoms to Polymers, Isoelectronic Analogies; Liebman, J. F.; Greenburg, A., Eds.; VCH: New York, 1989, pp. 53-108, and references therein;
2. (b) Passmore, J.; Klapötke, T. M. Acc Chem Res 1989, 22, 234;
3. (c) Passmore, J. The Chemistry of Inorganic Ring Systems; Steudel, R., Ed.; Studies in Inorganic Chemistry; 1992, pp. 373-406, vol. 14, chapter 19;
4. (d) Brownridge, S.; Jenkins, H. D. B.; Krossing, I.; Passmore, J.; Roobottom, H. K. Coord Chem Rev, in press.
5. (a) Beck, J. Angew Chem Int Ed Eng 1994, 33, 163;
6. (b) Beck, J. Coord Chem Rev 1997, 163, 55-70.
7. Burns, R. C.; Gillespie, R. J.; Sawyer, J. F. Inorg Chem 1980, 19, 1423.
8. Cameron, T. S.; Roobottom, H. K.; Dione, I.; Passmore, J.; Jenkins, H. D. B. Inorg Chem, accepted.
9. Sannigrahi, M.; Grein, F. Can J Chem 1994, 72, 298.
10. Lias, S. G.; Bartmess, J. E.; Liebman, J. F.; Holmes, J. L.; Levin, R. D.; Mallard, W. G. J Phys Chem Ref Data 1988, 17, Suppl 1.
11. Curtiss, L. A.; Head-Jordan, M.; Fox, D. J.; Raghavachari, K.; Pople, J. A. J Chem Phys 1989, 90, 5622.
12. Curtiss, L. A.; Jones, C.; Raghavachari, K.; Trucks, G. W.; Pople, J. A. J Chem Phys 1990, 93, 2537.
13. Tanaka, K.; Yamabe, T.; Terama, H.; Fukui, K. Inog Chem 1979, 18, 3591.
14. (a) Saethre, L. J.; Gropen, O. Can J Chem 1992, 70, 348;
15. (b) Gropen, O.; Saethre, L. J.; Wilsoff-Nielssen, E. Studies in Physical and Theoretical Chemistry; Carbo, Ed.; Elsevier: Amsterdam, 1982, p. 427.
16. Kao, J. J Mol Struct 1980, 63, 293.
17. Tang, T. H.; Bader, R. F. W.; McDougall, P. J. Inorg Chem 1985, 24, 2047.
18. Skrezenek, F. L.; Harcourt, R. D. Theoret Chim Acta 1985, 67, 271.
19. Landwijk, G. V.; Janssen, R. A. J.; Buck, H. M. J Am Chem Soc 1990, 112, 4155.
20. (a) Passmore, J.; Sutherland, G. W.; White, P. S. J Chem Soc Chem Comm 1980, 330;
21. (b) Passmore, J.; Sutherland, G. W.; White, P. S. Inorg Chem 1982, 21, 2717;
22. (c) Passmore, J.; Sutherland, G. W.; Widden, T. K.; White, P. S.; Wong, C. H. Can J Chem 1985, 63, 1209;
23. (d) Dionne, I. M Sc Thesis. University of New Brunswick (1993);
24. (e) Faggiani, R.; Gillespie, R. J.; Sawyer, J. F.; Vekris, J. E. Acta Crystallogr 1989, C45, 1847.
25. Performed with the program Gaussian 94, Revision E.3; Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Gill, P. M. W.; Johnson, B. G.; Robb, M. A.; Cheeseman, J. R.; Keith, T.; Petersson, G. A.; Montgomery, J. A.; Raghavachari, K.; Al-Laham, M. A.; Zakrzewski, V. G.; Ortiz, J. V.; Foresman, J. B.; Peng, C. Y.; Ayala, P. Y.; Chen, W.; Wong, M. W.; Andres, J. L.; Replogle, E. S.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Binkley, J. S.; Defrees, D. J.; Baker, J.; Stewart, J. P.; Head-Gordon, M.; Gonzalez, C.; Pople, J. A. Gaussian, Inc.: Pittsburgh, PA, 1995.
26. Becke, A. D. J Chem Phys 1993, 98, 5648.
27. Lee, C.; Yang, W.; Parr, R. G. Phys Rev 1988, 37, 785.
28. (a) Ochterski, J. W.; Petersson, G. A.; Montgomery, J. A., Jr. J Chem Phys 1996, 104, 2598;
29. (b) Petersson, G. A.; Tensfeldt, T. G.; Montgomery, J. A., Jr. J Chem Phys 1991, 94, 6091;
30. (c) Petersson, G. A.; Al-Laham, M. A. J Chem Phys 1991, 94, 6081;
31. (d) Nyden, M. R.; Petersson, G. A. J Chem Phys 1981, 75, 1843.
32. Curtiss, L. A.; Raghavachari, K.; Trucks, G. W.; Pople, J. A. J Chem Phys 1991, 94, 7221, and references therein.
33. Brown, I. D.; Crump, D. B.; Gillespie, R. J. Inorg Chem 1971, 10, 2319.
34. Cardinal, G.; Gillespie, R. J.; Sawyer, J. F.; Vekris, J. E. J Chem Soc Dalton Trans 1982, 765.
35. Dionne, I.; Passmore, J. presented at the 1998 CIC Conference in Whistler, B.C., Canada, Abstract #591.
36. See, for example, in: Hehre, W. J.; Radom, L.; Pople, J. A.; von R. Schleyer, P. Ab Initio Molecular Orbital Theory; Wiley-Interscience: New York, 1986.
37. Pauling, L. The Nature of the Chemical Bond; Cornell Univ. Press: Ithaca, NY, 1960, p. 224, 3rd ed.
38. Ochterski, J. W.; Petersson, G. A.; Wiberg, K. B. J Am Chem Soc 1995, 117, 11299.
39. Perdew, J. P.; Wang, Y. Phys Rev 1992, B 45, 13244.
40. Fink, E. H.; Kruse, H.; Ramsey, D. A. J Mol Spectrosc 1986, 119, 377.
41. Brabaharan, K.; Coxon, J. A. J Mol Spectrosc 1988, 128, 540.
42. 2 strucures in refs. 21 and 22.
43. max is the maximum angular momentum present in the basis set, and B and C are parameters. Values denoted CBSE(b,c) were derived from the full expression. See: Martin, J. M. L. Chem Phys Lett 1996, 259, 679; Martin, J. M. L.; Lee, T. J. Chem Phys Lett 1996, 258, 136; Feller, D.; Peterson, K. A. J Chem Phys 1998, 108, 154.
44. max is the maximum angular momentum present in the basis set, and B and C are parameters. Values denoted CBSE(b,c) were derived from the full expression. See: Martin, J. M. L. Chem Phys Lett 1996, 259, 679; Martin, J. M. L.; Lee, T. J. Chem Phys Lett 1996, 258, 136; Feller, D.; Peterson, K. A. J Chem Phys 1998, 108, 154.
45. max is the maximum angular momentum present in the basis set, and B and C are parameters. Values denoted CBSE(b,c) were derived from the full expression. See: Martin, J. M. L. Chem Phys Lett 1996, 259, 679; Martin, J. M. L.; Lee, T. J. Chem Phys Lett 1996, 258, 136; Feller, D.; Peterson, K. A. J Chem Phys 1998, 108, 154.
46. 4 Christof Hättig used the integral-direct coupled cluster program as described in: Koch, H.; Christiansen, O.; Jorgensen, P.; Sanchez de Meras, A.; Helgaker, T. J Chem Phys 1997, 106, 1808.