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Volumn 108, Issue 11, 1998, Pages 4554-4562

Theoretical study of hydrogen bond dynamics of methanol in solution

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EID: 0001327589     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.475866     Document Type: Article
Times cited : (47)

References (44)
  • 11
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    • For electric structure calculations of isolated methanol dimers and trimers, see, f.e., A. Karpfen and P. Schuster, Can. J. Chem. 63, 809 (1985); M. C. Shivaglal and S. Singh, Int. J. Quantum Chem. 36, 105 (1989); E. H. S. Anwander, M.M. Probst, and B. M. Rode, Chem. Phys. 166, 341 (1992).
    • (1985) Can. J. Chem. , vol.63 , pp. 809
    • Karpfen, A.1    Schuster, P.2
  • 12
    • 84990716066 scopus 로고
    • For electric structure calculations of isolated methanol dimers and trimers, see, f.e., A. Karpfen and P. Schuster, Can. J. Chem. 63, 809 (1985); M. C. Shivaglal and S. Singh, Int. J. Quantum Chem. 36, 105 (1989); E. H. S. Anwander, M.M. Probst, and B. M. Rode, Chem. Phys. 166, 341 (1992).
    • (1989) Int. J. Quantum Chem. , vol.36 , pp. 105
    • Shivaglal, M.C.1    Singh, S.2
  • 13
    • 19644366214 scopus 로고
    • For electric structure calculations of isolated methanol dimers and trimers, see, f.e., A. Karpfen and P. Schuster, Can. J. Chem. 63, 809 (1985); M. C. Shivaglal and S. Singh, Int. J. Quantum Chem. 36, 105 (1989); E. H. S. Anwander, M.M. Probst, and B. M. Rode, Chem. Phys. 166, 341 (1992).
    • (1992) Chem. Phys. , vol.166 , pp. 341
    • Anwander, E.H.S.1    Probst, M.M.2    Rode, B.M.3
  • 16
    • 0004003691 scopus 로고
    • Dover, New York, Chap. 4
    • Prescriptions for transforming a set of chosen vibrational coordinates into Cartesian atomic coordinates are given in E. B. Wilson, J. C. Decius, and P. C. Cross, Molecular Vibrations (Dover, New York, 1955), Chap. 4.
    • (1955) Molecular Vibrations
    • Wilson, E.B.1    Decius, J.C.2    Cross, P.C.3
  • 21
    • 0003758310 scopus 로고
    • McGraw-Hill, Singapore, Chap. 12
    • L. I. Schiff, Quantum Mechanics (McGraw-Hill, Singapore, 1987), Chap. 12.
    • (1987) Quantum Mechanics
    • Schiff, L.I.1
  • 27
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    • P. W. Anderson, J. Phys. Soc. Jpn. 9, 316 (1954); R. Kubo, ibid. 9, 935 (1954).
    • (1954) J. Phys. Soc. Jpn. , vol.9 , pp. 935
    • Kubo, R.1
  • 32
    • 13044304431 scopus 로고
    • J. C. Tully, J. Chem. Phys. 93, 1061 (1990); F. Webster, P. J. Rossky, and R. A. Friesner, Comput. Phys. Commun. 63, 494 (1991).
    • (1990) J. Chem. Phys. , vol.93 , pp. 1061
    • Tully, J.C.1
  • 40
    • 85034480496 scopus 로고    scopus 로고
    • note
    • The positions of the band maxima differ slightly from values found previously with the same model (Ref. 13), because the present results have been evaluated from a much longer trajectory (100 ps).
  • 42
    • 0031211940 scopus 로고    scopus 로고
    • 4 the lifetime of the first excited OH stretch level of about 8 ps was found. See, R. Laenen and C. Rauscher, Chem. Phys. Lett. 274, 63 (1997).
    • (1997) Chem. Phys. Lett. , vol.274 , pp. 63
    • Laenen, R.1    Rauscher, C.2
  • 44
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    • note
    • Perturbation theory for nonadiabatic transitions reaches the limit of its validity for nearly degenerate energy levels. The method of choice in this case is direct nonadiabatic quantum MD (Ref. 29) which is currently adapted to the model used here. Note also, that the exponential time constant of donor-acceptor exchange is increased to 3.5 ps upon excitation of the donor OH stretch mode.


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