Fragment chemistry of the hydrogen thioperoxide molecule; energy, chemical potential and hardness

Journal of Molecular Structure: THEOCHEM

Volumn 390, Issue 1-3, 1997, Pages 79-89

  Cárdenas Jirón, Gloria I ^a   Toro Labbé, Alejandro ^a  

^a UNIVERSITY OF CHILE   (Chile)

Author keywords

Chemical potential; Hardness profile; Hydrogen thioperoxide; Thermochemistry; Torsional potential

Indexed keywords

EID: 0042323834     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0166-1280(96)04762-8     Document Type: Article

References (28)

1. R.P. Wayne, Chemistry of Atmospheres, 2nd edn., Clarendon Press, Oxford, 1991.
2. N. Balucani, L. Beneventi, P. Casavecchia, D. Stranges and G.G. Volpi, J. Chem. Phys., 94 (1991) 8611; N. Balucani, P. Casavecchia, D. Stranges and G.G. Volpi, Chem. Phys. Lett., 211 (1993) 469.
3. N. Balucani, L. Beneventi, P. Casavecchia, D. Stranges and G.G. Volpi, J. Chem. Phys., 94 (1991) 8611; N. Balucani, P. Casavecchia, D. Stranges and G.G. Volpi, Chem. Phys. Lett., 211 (1993) 469.
4. M. Iraqi and H. Schwarz, Chem. Phys. Lett., 221 (1994) 359.
5. R.R. Smardzewski and M.C. Lin, J. Chem. Phys., 66 (1977) 3197.
6. B.T. Luke and A.D. McLean, J. Phys. Chem., 89 (1985) 4592.
7. S.S. Xantheas and T.H. Dunning, Jr., J. Phys. Chem., 97 (1993) 18.
8. R.A.J. O'Hair, C.H. DePuy and V.M. Bierbaum, J. Phys. Chem., 97 (1993) 7955.
9. A. Goumri, J.D.R. Rocha, D. Laakso, C.E. Smith and P. Marshall, J. Chem. Phys. 101 (1994) 9405.
10. G.I. Cárdenas-Jirón, C. Cárdenas-Lailhacar and A. Toro-Labbé, J. Mol. Struct. (Theochem), 182 (1993) 113.
11. G.I. Cárdenas-Jirón, A. Toro-Labbé, Ch.W. Bock and J. Maruani, in: Y.G. Smeyers (Ed.), Structure and Dynamics of Non-Rigid Molecular Systems, Kluwer Academic, Dordrecht, 1995, pp. 97-120.
12. G.I. Cárdenas-Jirón, J. Lahsen and A. Toro-Labbé, J. Phys. Chem., 99 (1995) 5325.
13. G.I. Cárdenas-Jirón and A. Toro-Labbé, J. Phys. Chem., 99 (1995) 12730.
14. R.G. Parr and R.G. Pearson, J. Am. Chem. Soc., 105 (1983) 7512.
15. R.G. Parr and W. Yang, Density Functional Theory of Atoms and Molecules, Oxford University Press, New York, 1989.
16. R.G. Pearson, J. Chem. Educ., 64 (1987) 561.
17. R.G. Parr and P.K. Chattaraj, J. Am. Chem. Soc., 131 (1991) 1854.
18. K.L. Sebastian, Chem. Phys. Lett., 231 (1994) 40.
19. N.K. Ray, L. Samuels and R.G. Parr, J. Chem. Phys., 70 (1979) 3680.
20. J.P. Perdew, R.G. Parr, M. Levy and J.L. Balduz, Jr., Phys. Rev. Lett., 49 (1982) 1691.
21. R.F. Nalewajski, J. Phys. Chem., 89 (1985) 2837.
22. W. Yang, C. Lee and S.K. Ghosh, J. Phys. Chem., 89 (1985) 5412.
23. L. Komorowski, Chem. Phys., 114 (1987) 55.
24. R.T. Sanderson, Science, 121 (1955) 207.
25. R.G. Parr and L.J. Bartolotti, J. Am. Chem. Soc., 104 (1982) 3801.
26. M.J. Frisch, G.W. Trucks, M. Head-Gordon, P.M.W. Gill, M.W. Wong, J.B. Foresman, B.G. Johnson, H.B. Schlegel, M.A. Robb, E.S. Replogle, R. Gomperts, J.L. Andres, K. Raghavachari, J.S. Binkley, C. González, R.L. Martin, D.J. Fox, D.J. DeFrees, J. Baker, J.J.P. Stewart and J.A. Pople, GAUSSIAN92, Gaussian Inc., Pittsburgh, PA, 1992.
27. G. Pelz, K.M.T. Yamada and G. Winnewisser, J. Mol. Spectrosc., 159 (1993) 507.
28. J.L. Gázquez, A. Martínez and F. Méndez, J. Phys. Chem., 97 (1993) 4059.