Theoretical study of the reaction XY4 = XY3+Y, where X = C, Si, Ge, Sn, Pb and Y = CH3, C2H5

Journal of Physical Chemistry A

Volumn 106, Issue 30, 2002, Pages 7057-7061

  Lie, Wuichung ^a   Fedorov, Dmitri G ^a   Hirao, Kimihiko ^a  

^a UNIVERSITY OF TOKYO   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

RELATIVISTIC ELIMINATION OF SMALL COMPONENTS (RESC);

DERIVATIVES; ELECTRONS; GIBBS FREE ENERGY; MOLECULAR STRUCTURE; OPTIMIZATION; PROBABILITY DENSITY FUNCTION; SPECIFIC HEAT;

REACTION KINETICS;

EID: 0036703928     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp026000y     Document Type: Article

References (27)

1. (a) Nakajima, T.; Hirao, K. Chem. Phys. Lett. 1999, 302, 383.
2. (b) Fedorov, D.G.; Nakajima, T.; Hirao, K. Chem. Phys. Lett. 2001, 35, 183.
3. The RESC Hamiltonian was found to be variationalty unstable (Barysz, M. J. Chem. Phys. 2000, 113, 4003) if very large exponents are used for heavy elements; however, as the above reference also notes, in general, the RESC approach is suitable for calculations of chemically important relative energies. No evidence of variational collapse was found in this work.
4. McMillen, D.F.; Golden, D.M. Annu. Rev. Phys. Chem. 1982, 33, 493.
5. Almlof, J., Faegri, K., Jr. Theor. Chim. Acta 1986, 69, 437.
6. Jonas, V.; Frenking, G.J. Comput. Chem. 1992, 13, 935.
7. Kaupp, M.; Schleyer, P.v.R. J. Am. Chem. Soc. 1993, 115, 1061.
8. Huzinaga, S.; Klobukowski, M. Chem. Phys. Lett. 1993, 212, 260.
9. http://www.appchem.t.u-tokyo.ac.jp/appchem/labs/hirao/publications/ basisset/mwtbs-14.html.
10. Dunning, T.H., Jr. J. Chem. Phys. 1989, 90, 1007.
11. Schmidt, M.W.; Baldridge, K.K.; Boatz, J.A.; Elbert, S.T.; Gordon, M.S.; Jensen, J.H.; Koseki, S.; Matsunaga, N.; Nguyen, K.A.; Su, S.; Windus, T.L.; Dupuis, M.; Montgomery, J.A., Jr. J. Comput. Chem. 1993, 14, 1347.
12. Becke, A.D. Phys. Rev. A 1988, 38, 3098.
13. Tsuneda, T.; Suzumura, T.; Hirao, K. J. Chem. Phys. 1999, 110, 10664.
14. (a) Becke, A.D. J. Chem. Phys. 1993, 98, 1372.
15. (b) Becke, A.D. J. Chem. Phys. 1993, 98, 5648.
16. (c) Stevens, P.J.; Devlin, F.J.; Chabalowski, C.F.; Frisch, M.J. J. Phys. Chem. 1994, 98, 11623.
17. Pyykkö, P. Chem. Rev. 1988, 88, 563.
18. Kutzelnigg, W. Angew. Chem., Int. Ed. Engl. 1984, 23, 272.
19. Beagley, B.; Brown, D.P.; Monhagen, J.J. J. Mol. Struct. 1969, 4, 233.
20. Bartel, L.S.; Bradford, W.F. J. Mol. Struct. 1977, 37, 113.
21. Wells, A.F. Structural Inorganic Chemistry, Oxford University Press: Oxford, 1962.
22. Beagley, B.; Monhagen, J.J.; Hewitt, T.G. J. Mol. Struct. 1971, 8, 401.
23. Brockway, L.O.; Jenkins, H.O. J. Am. Chem. Soc. 1936, 58, 2036.
24. Hencher, J.L.; Mustol, F.J. Can. J. Chem. 1975, 53, 3542.
25. Nagashima, M.; Fujii, H.; Kimura, M. Bull Chem. Soc. Jpn. 1973, 46, 3708.
26. Wong, C.H.; Schomaker, V. J. Chem. Phys. 1958, 28, 1007.
27. Oyamada, T.; Lijima, T.; Kimura, M. Bull. Chem. Soc. Jpn. 1971, 44, 2638.