메뉴 건너뛰기




Volumn 428, Issue 1-3, 1998, Pages 49-54

The hydrogen abstraction from ethane with a hydrogen radical as examined with ab initio and density functional theory methods

Author keywords

Ab initio; Density functional; Hydrogen radical; Radical abstraction

Indexed keywords


EID: 0002688792     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0166-1280(97)00260-1     Document Type: Article
Times cited : (14)

References (75)
  • 1
    • 0003569570 scopus 로고
    • Oxford University Press, Oxford
    • R.G. Parr and W. Yang, Density Functional Theory of Atoms and Molecules, Oxford University Press, Oxford, 1989; R.M. Dreizler and E.K.U. Gross, Density Functional Theory, Springer-Verlag, Berlin, 1990; J. Labanowski and J. Andzelm (Eds.), Density Functional Methods in Chemistry, Springer, Berlin, 1991; J.M. Seminario and P. Politzer, Eds., Modern Density Functional Theory a Tool for Chemistry, Elsevier, New York, 1995; T. Ziegler, Chem. Rev., 91 (1991) 651.
    • (1989) Density Functional Theory of Atoms and Molecules
    • Parr, R.G.1    Yang, W.2
  • 2
    • 0003398526 scopus 로고
    • Springer-Verlag, Berlin
    • R.G. Parr and W. Yang, Density Functional Theory of Atoms and Molecules, Oxford University Press, Oxford, 1989; R.M. Dreizler and E.K.U. Gross, Density Functional Theory, Springer-Verlag, Berlin, 1990; J. Labanowski and J. Andzelm (Eds.), Density Functional Methods in Chemistry, Springer, Berlin, 1991; J.M. Seminario and P. Politzer, Eds., Modern Density Functional Theory a Tool for Chemistry, Elsevier, New York, 1995; T. Ziegler, Chem. Rev., 91 (1991) 651.
    • (1990) Density Functional Theory
    • Dreizler, R.M.1    Gross, E.K.U.2
  • 3
    • 0003442182 scopus 로고
    • Springer, Berlin
    • R.G. Parr and W. Yang, Density Functional Theory of Atoms and Molecules, Oxford University Press, Oxford, 1989; R.M. Dreizler and E.K.U. Gross, Density Functional Theory, Springer-Verlag, Berlin, 1990; J. Labanowski and J. Andzelm (Eds.), Density Functional Methods in Chemistry, Springer, Berlin, 1991; J.M. Seminario and P. Politzer, Eds., Modern Density Functional Theory a Tool for Chemistry, Elsevier, New York, 1995; T. Ziegler, Chem. Rev., 91 (1991) 651.
    • (1991) Density Functional Methods in Chemistry
    • Labanowski, J.1    Andzelm, J.2
  • 4
    • 0003622715 scopus 로고
    • Elsevier, New York
    • R.G. Parr and W. Yang, Density Functional Theory of Atoms and Molecules, Oxford University Press, Oxford, 1989; R.M. Dreizler and E.K.U. Gross, Density Functional Theory, Springer-Verlag, Berlin, 1990; J. Labanowski and J. Andzelm (Eds.), Density Functional Methods in Chemistry, Springer, Berlin, 1991; J.M. Seminario and P. Politzer, Eds., Modern Density Functional Theory a Tool for Chemistry, Elsevier, New York, 1995; T. Ziegler, Chem. Rev., 91 (1991) 651.
    • (1995) Modern Density Functional Theory a Tool for Chemistry
    • Seminario, J.M.1    Politzer, P.2
  • 5
    • 0344791553 scopus 로고
    • R.G. Parr and W. Yang, Density Functional Theory of Atoms and Molecules, Oxford University Press, Oxford, 1989; R.M. Dreizler and E.K.U. Gross, Density Functional Theory, Springer-Verlag, Berlin, 1990; J. Labanowski and J. Andzelm (Eds.), Density Functional Methods in Chemistry, Springer, Berlin, 1991; J.M. Seminario and P. Politzer, Eds., Modern Density Functional Theory a Tool for Chemistry, Elsevier, New York, 1995; T. Ziegler, Chem. Rev., 91 (1991) 651.
    • (1991) Chem. Rev. , vol.91 , pp. 651
    • Ziegler, T.1
  • 6
    • 0002105694 scopus 로고    scopus 로고
    • B.S. Jursic, J. Mol. Struct. (Theochem), 365 (1996) 47; B.S. Jursic, Int. J. Quantum Chem., 57 (1996) 213; B.S. Jursic, Int. J. Quantum Chem., 58 (1996) 41; B.S. Jursic, Chem. Phys. Lett., 236 (1995) 206; B.S. Jursic and Z. Zdravkovski, Int. J. Quantum Chem., 54 (1995) 161; B.S. Jursic, J. Mol. Struct. (Theochem), 358 (1995) 145; B.S. Jursic, J. Mol. Struct. (Theochem) 366 (1996) 97; B.S. Jursic, Int. J. Quantum Chem. 58 (1996) 41.
    • (1996) J. Mol. Struct. (Theochem) , vol.365 , pp. 47
    • Jursic, B.S.1
  • 7
    • 0002822866 scopus 로고    scopus 로고
    • B.S. Jursic, J. Mol. Struct. (Theochem), 365 (1996) 47; B.S. Jursic, Int. J. Quantum Chem., 57 (1996) 213; B.S. Jursic, Int. J. Quantum Chem., 58 (1996) 41; B.S. Jursic, Chem. Phys. Lett., 236 (1995) 206; B.S. Jursic and Z. Zdravkovski, Int. J. Quantum Chem., 54 (1995) 161; B.S. Jursic, J. Mol. Struct. (Theochem), 358 (1995) 145; B.S. Jursic, J. Mol. Struct. (Theochem) 366 (1996) 97; B.S. Jursic, Int. J. Quantum Chem. 58 (1996) 41.
    • (1996) Int. J. Quantum Chem. , vol.57 , pp. 213
    • Jursic, B.S.1
  • 8
    • 0001970146 scopus 로고    scopus 로고
    • B.S. Jursic, J. Mol. Struct. (Theochem), 365 (1996) 47; B.S. Jursic, Int. J. Quantum Chem., 57 (1996) 213; B.S. Jursic, Int. J. Quantum Chem., 58 (1996) 41; B.S. Jursic, Chem. Phys. Lett., 236 (1995) 206; B.S. Jursic and Z. Zdravkovski, Int. J. Quantum Chem., 54 (1995) 161; B.S. Jursic, J. Mol. Struct. (Theochem), 358 (1995) 145; B.S. Jursic, J. Mol. Struct. (Theochem) 366 (1996) 97; B.S. Jursic, Int. J. Quantum Chem. 58 (1996) 41.
    • (1996) Int. J. Quantum Chem. , vol.58 , pp. 41
    • Jursic, B.S.1
  • 9
    • 24444463226 scopus 로고
    • B.S. Jursic, J. Mol. Struct. (Theochem), 365 (1996) 47; B.S. Jursic, Int. J. Quantum Chem., 57 (1996) 213; B.S. Jursic, Int. J. Quantum Chem., 58 (1996) 41; B.S. Jursic, Chem. Phys. Lett., 236 (1995) 206; B.S. Jursic and Z. Zdravkovski, Int. J. Quantum Chem., 54 (1995) 161; B.S. Jursic, J. Mol. Struct. (Theochem), 358 (1995) 145; B.S. Jursic, J. Mol. Struct. (Theochem) 366 (1996) 97; B.S. Jursic, Int. J. Quantum Chem. 58 (1996) 41.
    • (1995) Chem. Phys. Lett. , vol.236 , pp. 206
    • Jursic, B.S.1
  • 10
    • 84987055346 scopus 로고
    • B.S. Jursic, J. Mol. Struct. (Theochem), 365 (1996) 47; B.S. Jursic, Int. J. Quantum Chem., 57 (1996) 213; B.S. Jursic, Int. J. Quantum Chem., 58 (1996) 41; B.S. Jursic, Chem. Phys. Lett., 236 (1995) 206; B.S. Jursic and Z. Zdravkovski, Int. J. Quantum Chem., 54 (1995) 161; B.S. Jursic, J. Mol. Struct. (Theochem), 358 (1995) 145; B.S. Jursic, J. Mol. Struct. (Theochem) 366 (1996) 97; B.S. Jursic, Int. J. Quantum Chem. 58 (1996) 41.
    • (1995) Int. J. Quantum Chem. , vol.54 , pp. 161
    • Jursic, B.S.1    Zdravkovski, Z.2
  • 11
    • 0041936228 scopus 로고
    • B.S. Jursic, J. Mol. Struct. (Theochem), 365 (1996) 47; B.S. Jursic, Int. J. Quantum Chem., 57 (1996) 213; B.S. Jursic, Int. J. Quantum Chem., 58 (1996) 41; B.S. Jursic, Chem. Phys. Lett., 236 (1995) 206; B.S. Jursic and Z. Zdravkovski, Int. J. Quantum Chem., 54 (1995) 161; B.S. Jursic, J. Mol. Struct. (Theochem), 358 (1995) 145; B.S. Jursic, J. Mol. Struct. (Theochem) 366 (1996) 97; B.S. Jursic, Int. J. Quantum Chem. 58 (1996) 41.
    • (1995) J. Mol. Struct. (Theochem) , vol.358 , pp. 145
    • Jursic, B.S.1
  • 12
    • 0001940594 scopus 로고    scopus 로고
    • B.S. Jursic, J. Mol. Struct. (Theochem), 365 (1996) 47; B.S. Jursic, Int. J. Quantum Chem., 57 (1996) 213; B.S. Jursic, Int. J. Quantum Chem., 58 (1996) 41; B.S. Jursic, Chem. Phys. Lett., 236 (1995) 206; B.S. Jursic and Z. Zdravkovski, Int. J. Quantum Chem., 54 (1995) 161; B.S. Jursic, J. Mol. Struct. (Theochem), 358 (1995) 145; B.S. Jursic, J. Mol. Struct. (Theochem) 366 (1996) 97; B.S. Jursic, Int. J. Quantum Chem. 58 (1996) 41.
    • (1996) J. Mol. Struct. (Theochem) , vol.366 , pp. 97
    • Jursic, B.S.1
  • 13
    • 0001970146 scopus 로고    scopus 로고
    • B.S. Jursic, J. Mol. Struct. (Theochem), 365 (1996) 47; B.S. Jursic, Int. J. Quantum Chem., 57 (1996) 213; B.S. Jursic, Int. J. Quantum Chem., 58 (1996) 41; B.S. Jursic, Chem. Phys. Lett., 236 (1995) 206; B.S. Jursic and Z. Zdravkovski, Int. J. Quantum Chem., 54 (1995) 161; B.S. Jursic, J. Mol. Struct. (Theochem), 358 (1995) 145; B.S. Jursic, J. Mol. Struct. (Theochem) 366 (1996) 97; B.S. Jursic, Int. J. Quantum Chem. 58 (1996) 41.
    • (1996) Int. J. Quantum Chem. , vol.58 , pp. 41
    • Jursic, B.S.1
  • 14
    • 0011709059 scopus 로고    scopus 로고
    • B.S. Jursic, Int. J. Quantum Chem. 61 (1997) 93; B.S. Jursic, J. Mol. Struct. (Theochem) 394 (1997) 19.
    • (1997) Int. J. Quantum Chem. , vol.61 , pp. 93
    • Jursic, B.S.1
  • 16
    • 0002115352 scopus 로고    scopus 로고
    • B.S. Jursic, J. Chem. Soc. Perkin Trans., 2 (1996) 455; B.S. Jursic, J. Chem. Soc. Perkin Trans. 2 (1996) 697; B.S. Jursic, J. Mol. Struct. (Theochem), in press.
    • (1996) J. Chem. Soc. Perkin Trans., 2 , pp. 455
    • Jursic, B.S.1
  • 17
    • 0001132058 scopus 로고    scopus 로고
    • B.S. Jursic, J. Chem. Soc. Perkin Trans., 2 (1996) 455; B.S. Jursic, J. Chem. Soc. Perkin Trans. 2 (1996) 697; B.S. Jursic, J. Mol. Struct. (Theochem), in press.
    • (1996) J. Chem. Soc. Perkin Trans. 2 , pp. 697
    • Jursic, B.S.1
  • 18
    • 0002115352 scopus 로고    scopus 로고
    • in press
    • B.S. Jursic, J. Chem. Soc. Perkin Trans., 2 (1996) 455; B.S. Jursic, J. Chem. Soc. Perkin Trans. 2 (1996) 697; B.S. Jursic, J. Mol. Struct. (Theochem), in press.
    • J. Mol. Struct. (Theochem)
    • Jursic, B.S.1
  • 19
    • 0000394516 scopus 로고    scopus 로고
    • B.S. Jursic, Int. J. Quantum Chem. 62 (1997) 291; B.S. Jursic, J. Mol. Struct. (Theochem) 366 (1996) 103; B.S. Jursic, J.W. Timberlake and P. Engel, Tetrahedron Lett. 37 (1996) 6473.
    • (1997) Int. J. Quantum Chem. , vol.62 , pp. 291
    • Jursic, B.S.1
  • 20
    • 0000534991 scopus 로고    scopus 로고
    • B.S. Jursic, Int. J. Quantum Chem. 62 (1997) 291; B.S. Jursic, J. Mol. Struct. (Theochem) 366 (1996) 103; B.S. Jursic, J.W. Timberlake and P. Engel, Tetrahedron Lett. 37 (1996) 6473.
    • (1996) J. Mol. Struct. (Theochem) , vol.366 , pp. 103
    • Jursic, B.S.1
  • 21
    • 0030565563 scopus 로고    scopus 로고
    • B.S. Jursic, Int. J. Quantum Chem. 62 (1997) 291; B.S. Jursic, J. Mol. Struct. (Theochem) 366 (1996) 103; B.S. Jursic, J.W. Timberlake and P. Engel, Tetrahedron Lett. 37 (1996) 6473.
    • (1996) Tetrahedron Lett. , vol.37 , pp. 6473
    • Jursic, B.S.1    Timberlake, J.W.2    Engel, P.3
  • 22
    • 0004769909 scopus 로고    scopus 로고
    • B.S. Jursic, J. Mol. Struct. (Theochem), 365 (1996) 55; B.S. Jursic, Chem. Phys. Lett., 256 (1996) 213; B.S. Jursic and Z. Zdravkovski, Int. J. Quant. Chem., 56 (1995) 115; B.S. Jursic, Chem. Phys. Lett., 244 (1995) 263; B.S. Jursic, J. Mol. Struct. (Theochem), 357 (1995) 243; B.S. Jursic, J. Mol. Struct. (Theochem), 358 (1995) 139; B.S. Jursic and Z. Zdravkovski, J. Chem. Soc. Perkin Trans. 2, (1995) 1223; B.S. Jursic, J. Chem. Phys., 104 (1996) 4151; B.S. Jursic, J. Comp. Chem., 17 (1996) 835; B.S. Jursic, J. Chem. Soc. Perkin Trans. 2, (1996) 1021; B.S. Jursic, Int. J. Quantum Chem. 62 (1997) 637; B.S. Jursic, J. Chem. Soc. Perkin Trans 2 (1997) 637; B.S. Jursic, J. Mol. Struct. (Theochem) 389 (1997) 257; B.S. Jursic, Chem. Phys. Lett. 264 (1997) 113.
    • (1996) J. Mol. Struct. (Theochem) , vol.365 , pp. 55
    • Jursic, B.S.1
  • 23
    • 0030163355 scopus 로고    scopus 로고
    • B.S. Jursic, J. Mol. Struct. (Theochem), 365 (1996) 55; B.S. Jursic, Chem. Phys. Lett., 256 (1996) 213; B.S. Jursic and Z. Zdravkovski, Int. J. Quant. Chem., 56 (1995) 115; B.S. Jursic, Chem. Phys. Lett., 244 (1995) 263; B.S. Jursic, J. Mol. Struct. (Theochem), 357 (1995) 243; B.S. Jursic, J. Mol. Struct. (Theochem), 358 (1995) 139; B.S. Jursic and Z. Zdravkovski, J. Chem. Soc. Perkin Trans. 2, (1995) 1223; B.S. Jursic, J. Chem. Phys., 104 (1996) 4151; B.S. Jursic, J. Comp. Chem., 17 (1996) 835; B.S. Jursic, J. Chem. Soc. Perkin Trans. 2, (1996) 1021; B.S. Jursic, Int. J. Quantum Chem. 62 (1997) 637; B.S. Jursic, J. Chem. Soc. Perkin Trans 2 (1997) 637; B.S. Jursic, J. Mol. Struct. (Theochem) 389 (1997) 257; B.S. Jursic, Chem. Phys. Lett. 264 (1997) 113.
    • (1996) Chem. Phys. Lett. , vol.256 , pp. 213
    • Jursic, B.S.1
  • 24
    • 84981632601 scopus 로고
    • B.S. Jursic, J. Mol. Struct. (Theochem), 365 (1996) 55; B.S. Jursic, Chem. Phys. Lett., 256 (1996) 213; B.S. Jursic and Z. Zdravkovski, Int. J. Quant. Chem., 56 (1995) 115; B.S. Jursic, Chem. Phys. Lett., 244 (1995) 263; B.S. Jursic, J. Mol. Struct. (Theochem), 357 (1995) 243; B.S. Jursic, J. Mol. Struct. (Theochem), 358 (1995) 139; B.S. Jursic and Z. Zdravkovski, J. Chem. Soc. Perkin Trans. 2, (1995) 1223; B.S. Jursic, J. Chem. Phys., 104 (1996) 4151; B.S. Jursic, J. Comp. Chem., 17 (1996) 835; B.S. Jursic, J. Chem. Soc. Perkin Trans. 2, (1996) 1021; B.S. Jursic, Int. J. Quantum Chem. 62 (1997) 637; B.S. Jursic, J. Chem. Soc. Perkin Trans 2 (1997) 637; B.S. Jursic, J. Mol. Struct. (Theochem) 389 (1997) 257; B.S. Jursic, Chem. Phys. Lett. 264 (1997) 113.
    • (1995) Int. J. Quant. Chem. , vol.56 , pp. 115
    • Jursic, B.S.1    Zdravkovski, Z.2
  • 25
    • 0000652957 scopus 로고
    • B.S. Jursic, J. Mol. Struct. (Theochem), 365 (1996) 55; B.S. Jursic, Chem. Phys. Lett., 256 (1996) 213; B.S. Jursic and Z. Zdravkovski, Int. J. Quant. Chem., 56 (1995) 115; B.S. Jursic, Chem. Phys. Lett., 244 (1995) 263; B.S. Jursic, J. Mol. Struct. (Theochem), 357 (1995) 243; B.S. Jursic, J. Mol. Struct. (Theochem), 358 (1995) 139; B.S. Jursic and Z. Zdravkovski, J. Chem. Soc. Perkin Trans. 2, (1995) 1223; B.S. Jursic, J. Chem. Phys., 104 (1996) 4151; B.S. Jursic, J. Comp. Chem., 17 (1996) 835; B.S. Jursic, J. Chem. Soc. Perkin Trans. 2, (1996) 1021; B.S. Jursic, Int. J. Quantum Chem. 62 (1997) 637; B.S. Jursic, J. Chem. Soc. Perkin Trans 2 (1997) 637; B.S. Jursic, J. Mol. Struct. (Theochem) 389 (1997) 257; B.S. Jursic, Chem. Phys. Lett. 264 (1997) 113.
    • (1995) Chem. Phys. Lett. , vol.244 , pp. 263
    • Jursic, B.S.1
  • 26
    • 0010805737 scopus 로고
    • B.S. Jursic, J. Mol. Struct. (Theochem), 365 (1996) 55; B.S. Jursic, Chem. Phys. Lett., 256 (1996) 213; B.S. Jursic and Z. Zdravkovski, Int. J. Quant. Chem., 56 (1995) 115; B.S. Jursic, Chem. Phys. Lett., 244 (1995) 263; B.S. Jursic, J. Mol. Struct. (Theochem), 357 (1995) 243; B.S. Jursic, J. Mol. Struct. (Theochem), 358 (1995) 139; B.S. Jursic and Z. Zdravkovski, J. Chem. Soc. Perkin Trans. 2, (1995) 1223; B.S. Jursic, J. Chem. Phys., 104 (1996) 4151; B.S. Jursic, J. Comp. Chem., 17 (1996) 835; B.S. Jursic, J. Chem. Soc. Perkin Trans. 2, (1996) 1021; B.S. Jursic, Int. J. Quantum Chem. 62 (1997) 637; B.S. Jursic, J. Chem. Soc. Perkin Trans 2 (1997) 637; B.S. Jursic, J. Mol. Struct. (Theochem) 389 (1997) 257; B.S. Jursic, Chem. Phys. Lett. 264 (1997) 113.
    • (1995) J. Mol. Struct. (Theochem) , vol.357 , pp. 243
    • Jursic, B.S.1
  • 27
    • 0000782133 scopus 로고
    • B.S. Jursic, J. Mol. Struct. (Theochem), 365 (1996) 55; B.S. Jursic, Chem. Phys. Lett., 256 (1996) 213; B.S. Jursic and Z. Zdravkovski, Int. J. Quant. Chem., 56 (1995) 115; B.S. Jursic, Chem. Phys. Lett., 244 (1995) 263; B.S. Jursic, J. Mol. Struct. (Theochem), 357 (1995) 243; B.S. Jursic, J. Mol. Struct. (Theochem), 358 (1995) 139; B.S. Jursic and Z. Zdravkovski, J. Chem. Soc. Perkin Trans. 2, (1995) 1223; B.S. Jursic, J. Chem. Phys., 104 (1996) 4151; B.S. Jursic, J. Comp. Chem., 17 (1996) 835; B.S. Jursic, J. Chem. Soc. Perkin Trans. 2, (1996) 1021; B.S. Jursic, Int. J. Quantum Chem. 62 (1997) 637; B.S. Jursic, J. Chem. Soc. Perkin Trans 2 (1997) 637; B.S. Jursic, J. Mol. Struct. (Theochem) 389 (1997) 257; B.S. Jursic, Chem. Phys. Lett. 264 (1997) 113.
    • (1995) J. Mol. Struct. (Theochem) , vol.358 , pp. 139
    • Jursic, B.S.1
  • 28
    • 37049091012 scopus 로고
    • B.S. Jursic, J. Mol. Struct. (Theochem), 365 (1996) 55; B.S. Jursic, Chem. Phys. Lett., 256 (1996) 213; B.S. Jursic and Z. Zdravkovski, Int. J. Quant. Chem., 56 (1995) 115; B.S. Jursic, Chem. Phys. Lett., 244 (1995) 263; B.S. Jursic, J. Mol. Struct. (Theochem), 357 (1995) 243; B.S. Jursic, J. Mol. Struct. (Theochem), 358 (1995) 139; B.S. Jursic and Z. Zdravkovski, J. Chem. Soc. Perkin Trans. 2, (1995) 1223; B.S. Jursic, J. Chem. Phys., 104 (1996) 4151; B.S. Jursic, J. Comp. Chem., 17 (1996) 835; B.S. Jursic, J. Chem. Soc. Perkin Trans. 2, (1996) 1021; B.S. Jursic, Int. J. Quantum Chem. 62 (1997) 637; B.S. Jursic, J. Chem. Soc. Perkin Trans 2 (1997) 637; B.S. Jursic, J. Mol. Struct. (Theochem) 389 (1997) 257; B.S. Jursic, Chem. Phys. Lett. 264 (1997) 113.
    • (1995) J. Chem. Soc. Perkin Trans. 2 , pp. 1223
    • Jursic, B.S.1    Zdravkovski, Z.2
  • 29
    • 0001223947 scopus 로고    scopus 로고
    • B.S. Jursic, J. Mol. Struct. (Theochem), 365 (1996) 55; B.S. Jursic, Chem. Phys. Lett., 256 (1996) 213; B.S. Jursic and Z. Zdravkovski, Int. J. Quant. Chem., 56 (1995) 115; B.S. Jursic, Chem. Phys. Lett., 244 (1995) 263; B.S. Jursic, J. Mol. Struct. (Theochem), 357 (1995) 243; B.S. Jursic, J. Mol. Struct. (Theochem), 358 (1995) 139; B.S. Jursic and Z. Zdravkovski, J. Chem. Soc. Perkin Trans. 2, (1995) 1223; B.S. Jursic, J. Chem. Phys., 104 (1996) 4151; B.S. Jursic, J. Comp. Chem., 17 (1996) 835; B.S. Jursic, J. Chem. Soc. Perkin Trans. 2, (1996) 1021; B.S. Jursic, Int. J. Quantum Chem. 62 (1997) 637; B.S. Jursic, J. Chem. Soc. Perkin Trans 2 (1997) 637; B.S. Jursic, J. Mol. Struct. (Theochem) 389 (1997) 257; B.S. Jursic, Chem. Phys. Lett. 264 (1997) 113.
    • (1996) J. Chem. Phys. , vol.104 , pp. 4151
    • Jursic, B.S.1
  • 30
    • 0005396984 scopus 로고    scopus 로고
    • B.S. Jursic, J. Mol. Struct. (Theochem), 365 (1996) 55; B.S. Jursic, Chem. Phys. Lett., 256 (1996) 213; B.S. Jursic and Z. Zdravkovski, Int. J. Quant. Chem., 56 (1995) 115; B.S. Jursic, Chem. Phys. Lett., 244 (1995) 263; B.S. Jursic, J. Mol. Struct. (Theochem), 357 (1995) 243; B.S. Jursic, J. Mol. Struct. (Theochem), 358 (1995) 139; B.S. Jursic and Z. Zdravkovski, J. Chem. Soc. Perkin Trans. 2, (1995) 1223; B.S. Jursic, J. Chem. Phys., 104 (1996) 4151; B.S. Jursic, J. Comp. Chem., 17 (1996) 835; B.S. Jursic, J. Chem. Soc. Perkin Trans. 2, (1996) 1021; B.S. Jursic, Int. J. Quantum Chem. 62 (1997) 637; B.S. Jursic, J. Chem. Soc. Perkin Trans 2 (1997) 637; B.S. Jursic, J. Mol. Struct. (Theochem) 389 (1997) 257; B.S. Jursic, Chem. Phys. Lett. 264 (1997) 113.
    • (1996) J. Comp. Chem. , vol.17 , pp. 835
    • Jursic, B.S.1
  • 31
    • 0042935622 scopus 로고    scopus 로고
    • B.S. Jursic, J. Mol. Struct. (Theochem), 365 (1996) 55; B.S. Jursic, Chem. Phys. Lett., 256 (1996) 213; B.S. Jursic and Z. Zdravkovski, Int. J. Quant. Chem., 56 (1995) 115; B.S. Jursic, Chem. Phys. Lett., 244 (1995) 263; B.S. Jursic, J. Mol. Struct. (Theochem), 357 (1995) 243; B.S. Jursic, J. Mol. Struct. (Theochem), 358 (1995) 139; B.S. Jursic and Z. Zdravkovski, J. Chem. Soc. Perkin Trans. 2, (1995) 1223; B.S. Jursic, J. Chem. Phys., 104 (1996) 4151; B.S. Jursic, J. Comp. Chem., 17 (1996) 835; B.S. Jursic, J. Chem. Soc. Perkin Trans. 2, (1996) 1021; B.S. Jursic, Int. J. Quantum Chem. 62 (1997) 637; B.S. Jursic, J. Chem. Soc. Perkin Trans 2 (1997) 637; B.S. Jursic, J. Mol. Struct. (Theochem) 389 (1997) 257; B.S. Jursic, Chem. Phys. Lett. 264 (1997) 113.
    • (1996) J. Chem. Soc. Perkin Trans. 2 , pp. 1021
    • Jursic, B.S.1
  • 32
    • 0004769909 scopus 로고    scopus 로고
    • B.S. Jursic, J. Mol. Struct. (Theochem), 365 (1996) 55; B.S. Jursic, Chem. Phys. Lett., 256 (1996) 213; B.S. Jursic and Z. Zdravkovski, Int. J. Quant. Chem., 56 (1995) 115; B.S. Jursic, Chem. Phys. Lett., 244 (1995) 263; B.S. Jursic, J. Mol. Struct. (Theochem), 357 (1995) 243; B.S. Jursic, J. Mol. Struct. (Theochem), 358 (1995) 139; B.S. Jursic and Z. Zdravkovski, J. Chem. Soc. Perkin Trans. 2, (1995) 1223; B.S. Jursic, J. Chem. Phys., 104 (1996) 4151; B.S. Jursic, J. Comp. Chem., 17 (1996) 835; B.S. Jursic, J. Chem. Soc. Perkin Trans. 2, (1996) 1021; B.S. Jursic, Int. J. Quantum Chem. 62 (1997) 637; B.S. Jursic, J. Chem. Soc. Perkin Trans 2 (1997) 637; B.S. Jursic, J. Mol. Struct. (Theochem) 389 (1997) 257; B.S. Jursic, Chem. Phys. Lett. 264 (1997) 113.
    • (1997) Int. J. Quantum Chem. , vol.62 , pp. 637
    • Jursic, B.S.1
  • 33
    • 0000101611 scopus 로고    scopus 로고
    • B.S. Jursic, J. Mol. Struct. (Theochem), 365 (1996) 55; B.S. Jursic, Chem. Phys. Lett., 256 (1996) 213; B.S. Jursic and Z. Zdravkovski, Int. J. Quant. Chem., 56 (1995) 115; B.S. Jursic, Chem. Phys. Lett., 244 (1995) 263; B.S. Jursic, J. Mol. Struct. (Theochem), 357 (1995) 243; B.S. Jursic, J. Mol. Struct. (Theochem), 358 (1995) 139; B.S. Jursic and Z. Zdravkovski, J. Chem. Soc. Perkin Trans. 2, (1995) 1223; B.S. Jursic, J. Chem. Phys., 104 (1996) 4151; B.S. Jursic, J. Comp. Chem., 17 (1996) 835; B.S. Jursic, J. Chem. Soc. Perkin Trans. 2, (1996) 1021; B.S. Jursic, Int. J. Quantum Chem. 62 (1997) 637; B.S. Jursic, J. Chem. Soc. Perkin Trans 2 (1997) 637; B.S. Jursic, J. Mol. Struct. (Theochem) 389 (1997) 257; B.S. Jursic, Chem. Phys. Lett. 264 (1997) 113.
    • (1997) J. Chem. Soc. Perkin Trans 2 , pp. 637
    • Jursic, B.S.1
  • 34
    • 0001529764 scopus 로고    scopus 로고
    • B.S. Jursic, J. Mol. Struct. (Theochem), 365 (1996) 55; B.S. Jursic, Chem. Phys. Lett., 256 (1996) 213; B.S. Jursic and Z. Zdravkovski, Int. J. Quant. Chem., 56 (1995) 115; B.S. Jursic, Chem. Phys. Lett., 244 (1995) 263; B.S. Jursic, J. Mol. Struct. (Theochem), 357 (1995) 243; B.S. Jursic, J. Mol. Struct. (Theochem), 358 (1995) 139; B.S. Jursic and Z. Zdravkovski, J. Chem. Soc. Perkin Trans. 2, (1995) 1223; B.S. Jursic, J. Chem. Phys., 104 (1996) 4151; B.S. Jursic, J. Comp. Chem., 17 (1996) 835; B.S. Jursic, J. Chem. Soc. Perkin Trans. 2, (1996) 1021; B.S. Jursic, Int. J. Quantum Chem. 62 (1997) 637; B.S. Jursic, J. Chem. Soc. Perkin Trans 2 (1997) 637; B.S. Jursic, J. Mol. Struct. (Theochem) 389 (1997) 257; B.S. Jursic, Chem. Phys. Lett. 264 (1997) 113.
    • (1997) J. Mol. Struct. (Theochem) , vol.389 , pp. 257
    • Jursic, B.S.1
  • 35
    • 0031550176 scopus 로고    scopus 로고
    • B.S. Jursic, J. Mol. Struct. (Theochem), 365 (1996) 55; B.S. Jursic, Chem. Phys. Lett., 256 (1996) 213; B.S. Jursic and Z. Zdravkovski, Int. J. Quant. Chem., 56 (1995) 115; B.S. Jursic, Chem. Phys. Lett., 244 (1995) 263; B.S. Jursic, J. Mol. Struct. (Theochem), 357 (1995) 243; B.S. Jursic, J. Mol. Struct. (Theochem), 358 (1995) 139; B.S. Jursic and Z. Zdravkovski, J. Chem. Soc. Perkin Trans. 2, (1995) 1223; B.S. Jursic, J. Chem. Phys., 104 (1996) 4151; B.S. Jursic, J. Comp. Chem., 17 (1996) 835; B.S. Jursic, J. Chem. Soc. Perkin Trans. 2, (1996) 1021; B.S. Jursic, Int. J. Quantum Chem. 62 (1997) 637; B.S. Jursic, J. Chem. Soc. Perkin Trans 2 (1997) 637; B.S. Jursic, J. Mol. Struct. (Theochem) 389 (1997) 257; B.S. Jursic, Chem. Phys. Lett. 264 (1997) 113.
    • (1997) Chem. Phys. Lett. , vol.264 , pp. 113
    • Jursic, B.S.1
  • 36
    • 0001206228 scopus 로고    scopus 로고
    • S. Gronert, G.N. Merrill and S.R. Kass, J. Org. Chem., 60 (1995) 488; B.G. Johnson, C.A. Gonzalez, P.M.W. Gill and J.A. Pople, Chem. Phys. Lett., 221 (1995) 100; J. Baker, J. Andzelm, M. Muir and P.R. Taylor, Chem. Phys. Lett., 237 (1995) 531; B.S. Jursic, Chem. Phys. Lett., in press; B.S. Jursic, J. Chem. Soc. Faraday Trans. 92 (1996) 3467; B.S. Jursic, J. Phys. Chem. A. 110 (1997) 4057.
    • (1995) J. Org. Chem. , vol.60 , pp. 488
    • Gronert, S.1    Merrill, G.N.2    Kass, S.R.3
  • 37
    • 0001847037 scopus 로고
    • S. Gronert, G.N. Merrill and S.R. Kass, J. Org. Chem., 60 (1995) 488; B.G. Johnson, C.A. Gonzalez, P.M.W. Gill and J.A. Pople, Chem. Phys. Lett., 221 (1995) 100; J. Baker, J. Andzelm, M. Muir and P.R. Taylor, Chem. Phys. Lett., 237 (1995) 531; B.S. Jursic, Chem. Phys. Lett., in press; B.S. Jursic, J. Chem. Soc. Faraday Trans. 92 (1996) 3467; B.S. Jursic, J. Phys. Chem. A. 110 (1997) 4057.
    • (1995) Chem. Phys. Lett. , vol.221 , pp. 100
    • Johnson, B.G.1    Gonzalez, C.A.2    Gill, P.M.W.3    Pople, J.A.4
  • 38
    • 0001206228 scopus 로고    scopus 로고
    • S. Gronert, G.N. Merrill and S.R. Kass, J. Org. Chem., 60 (1995) 488; B.G. Johnson, C.A. Gonzalez, P.M.W. Gill and J.A. Pople, Chem. Phys. Lett., 221 (1995) 100; J. Baker, J. Andzelm, M. Muir and P.R. Taylor, Chem. Phys. Lett., 237 (1995) 531; B.S. Jursic, Chem. Phys. Lett., in press; B.S. Jursic, J. Chem. Soc. Faraday Trans. 92 (1996) 3467; B.S. Jursic, J. Phys. Chem. A. 110 (1997) 4057.
    • (1995) Chem. Phys. Lett. , vol.237 , pp. 531
    • Baker, J.1    Andzelm, J.2    Muir, M.3    Taylor, P.R.4
  • 39
    • 0001206228 scopus 로고    scopus 로고
    • in press
    • S. Gronert, G.N. Merrill and S.R. Kass, J. Org. Chem., 60 (1995) 488; B.G. Johnson, C.A. Gonzalez, P.M.W. Gill and J.A. Pople, Chem. Phys. Lett., 221 (1995) 100; J. Baker, J. Andzelm, M. Muir and P.R. Taylor, Chem. Phys. Lett., 237 (1995) 531; B.S. Jursic, Chem. Phys. Lett., in press; B.S. Jursic, J. Chem. Soc. Faraday Trans. 92 (1996) 3467; B.S. Jursic, J. Phys. Chem. A. 110 (1997) 4057.
    • Chem. Phys. Lett.
    • Jursic, B.S.1
  • 40
    • 33751147084 scopus 로고    scopus 로고
    • S. Gronert, G.N. Merrill and S.R. Kass, J. Org. Chem., 60 (1995) 488; B.G. Johnson, C.A. Gonzalez, P.M.W. Gill and J.A. Pople, Chem. Phys. Lett., 221 (1995) 100; J. Baker, J. Andzelm, M. Muir and P.R. Taylor, Chem. Phys. Lett., 237 (1995) 531; B.S. Jursic, Chem. Phys. Lett., in press; B.S. Jursic, J. Chem. Soc. Faraday Trans. 92 (1996) 3467; B.S. Jursic, J. Phys. Chem. A. 110 (1997) 4057.
    • (1996) J. Chem. Soc. Faraday Trans. , vol.92 , pp. 3467
    • Jursic, B.S.1
  • 41
    • 0001206228 scopus 로고    scopus 로고
    • S. Gronert, G.N. Merrill and S.R. Kass, J. Org. Chem., 60 (1995) 488; B.G. Johnson, C.A. Gonzalez, P.M.W. Gill and J.A. Pople, Chem. Phys. Lett., 221 (1995) 100; J. Baker, J. Andzelm, M. Muir and P.R. Taylor, Chem. Phys. Lett., 237 (1995) 531; B.S. Jursic, Chem. Phys. Lett., in press; B.S. Jursic, J. Chem. Soc. Faraday Trans. 92 (1996) 3467; B.S. Jursic, J. Phys. Chem. A. 110 (1997) 4057.
    • (1997) J. Phys. Chem. A. , vol.110 , pp. 4057
    • Jursic, B.S.1
  • 43
    • 2342430094 scopus 로고
    • C.C.J. Roothaan, Rev. Modern Phys., 23 (1951) 69; E. McWeeny and G. Dierksen, J. Chem. Phys., 49 (1968) 4852.
    • (1951) Rev. Modern Phys. , vol.23 , pp. 69
    • Roothaan, C.C.J.1
  • 45
    • 6944251055 scopus 로고
    • C. Møller and M.S. Plesset, Phys. Rev., 46 (1934) 618; M.J. Frisch, M. Head-Gordon and J.A. Pople, Chem. Phys. Lett., 166 (1990) 281.
    • (1934) Phys. Rev. , vol.46 , pp. 618
    • Møller, C.1    Plesset, M.S.2
  • 56
    • 0345491105 scopus 로고
    • C. Lee, W. Yang, R.G. Parr. Phys. Rev. B, 37 (1988) 785; B. Miehlich, A. Savin, H. Stoll and H. Preuss, Chem. Phys. Lett., 157 (1989) 200.
    • (1988) Phys. Rev. B , vol.37 , pp. 785
    • Lee, C.1    Yang, W.2    Parr, R.G.3
  • 60
    • 10644250257 scopus 로고
    • P. Hohenberg, W. Kohn, Phys. Rev. B, 136 (1964) 864; W. Kohn and L.J. Sham, Phys. Rev. A, 140 (1965) 1133; J.C. Slater, Quantum Theory of Molecular and Solids, Vol. 4; The Sell-Consistent Field for Molecular and Solids, McGraw-Hill, New York, 1974.
    • (1964) Phys. Rev. B , vol.136 , pp. 864
    • Hohenberg, P.1    Kohn, W.2
  • 61
    • 0042113153 scopus 로고
    • P. Hohenberg, W. Kohn, Phys. Rev. B, 136 (1964) 864; W. Kohn and L.J. Sham, Phys. Rev. A, 140 (1965) 1133; J.C. Slater, Quantum Theory of Molecular and Solids, Vol. 4; The Sell-Consistent Field for Molecular and Solids, McGraw-Hill, New York, 1974.
    • (1965) Phys. Rev. A , vol.140 , pp. 1133
    • Kohn, W.1    Sham, L.J.2


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.