Examination of some new configurations of methanol-water hetero dimer system by molecular orbital and density functional calculations

Journal of Molecular Structure: THEOCHEM

Volumn 366, Issue 1-2, 1996, Pages 123-129

  Arulmozhiraja, S ^a   Kolandaivel, P ^a  

^a BHARATHIAR UNIVERSITY   (India)

Author keywords

Ab initio calculation; Chemical hardness; Density functional theory; Electronic potential; Methanol water dimer; Molecular orbital study

Indexed keywords

EID: 0010690135     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/0166-1280(96)04519-8     Document Type: Article

References (29)

1. G. Bolis, E. Clementi, D.H. Wertz, H.A. Scheraga and C. Tosi, J. Am. Chem. Soc., 105 (1983) 355.
2. J.E. Del Bene, J. Chem. Phys., 55 (1971) 4633.
3. Y.C. Tse, M.D. Neuton and L.C. Allen, Chem. Phys. Lett., 75 (1980) 350.
4. F.T. Marchese, P.K. Mehrotra and D.L. Beveridge, J. Phys. Chem., 86 (1982) 2592.
5. J.-G. Yu, X.-Y. Fu and T.-H. Tang, J. Mol. Struct. (Theochem), 108 (1984) 75.
6. S. Kim, M.S. Jhon and H.A. Scheraga, J. Phys. Chem., 92 (1988) 7216.
7. R.C. Kerns and L.C. Allen, J. Am. Chem. Soc., 100 (1978) 6587.
8. T.A. Ramelot, C.-H. Hu, J.E. Fowler and B.J. Deleeuw, J. Chem. Phys., 100 (1994) 4347.
9. J.A. Dobado and J.M. Molina, J. Phys. Chem., 98 (1994) 7819.
10. L.A. Curtiss, J. Chem. Phys., 67 (1977) 1144.
11. M. Shen, Y. Xie, H.F. Schaefer and C. Deakyne, J. Chem. Phys., 93 (1990) 3379.
12. E.T. Seidl and H.F. Schaefer, J. Am. Chem. Soc., 111 (1989) 1569.
13. R.A. Kumpf and J.R. Damewood Jr., J. Phys. Chem., 93 (1989) 4478.
14. J.A. Dobado and J.M. Molina, J. Phys. Chem., 98 (1994) 1819.
15. B. Nelander, J. Chem. Phys., 72 (1980) 77.
16. B. Nelander, Chem. Phys., 159 (1992) 281.
17. P. Hobza and R. Zahradnik, Chem. Phys. Lett., 82 (1981) 473.
18. R. Burcl and P. Hobza, Theor. Chim. Acta, 87 (1993) 97.
19. S.F. Boys and F. Bernardi, Mol. Phys., 19 (1970) 553.
20. R.G. Pearson, Proc. Natl. Acad. Sci. U.S.A., 82 (1985) 6723.
21. H. Umeyama and K. Morokuma, J. Am. Chem. Soc., 99 (1977) 1316.
22. R. Kaschner and G. Seifert, Int. J. Quantum Chem., 52 (1994) 957.
23. F.-M. Tao and W. Klemperer, J. Chem. Phys., 99 (1993) 5976.
24. P. Hobza, R. Burcl, V. Spirko, O. Dopfer, K. Muller-Dethlefs and E.W. Schlag, J. Chem. Phys., 101 (1994) 990.
25. R.G. Pearson, J. Mol. Struct. (Theochem), 261 (1992) 255.
26. R.G. Pearson, Acc. Chem. Res., 26 (1993) 250.
27. A. Johanson, P. Kollman and S. Rothenberg, Theor. Chim. Acta, 29 (1973) 167.
28. J. Prissette and E. Kochanski, J. Am. Chem. Soc., 100 (1978) 6609.
29. I. Mayer, Theor. Chim. Acta, 72 (1987) 207