메뉴 건너뛰기




Volumn 111, Issue 17, 1999, Pages 8022-8033

Molecular dynamics simulation of vibrational energy relaxation of highly excited molecules in fluids. III. Equilibrium simulations of vibrational energy relaxation of azulene in carbon dioxide

Author keywords

[No Author keywords available]

Indexed keywords


EID: 0000611282     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.480135     Document Type: Article
Times cited : (15)

References (49)
  • 2
    • 0012607756 scopus 로고
    • R. M. Whitnel, K. R. Wilson, and J. T. Hynes, J. Phys. Chem. 94, 8625 (1990); J. Chem. Phys. 96, 5354 (1992).
    • (1992) J. Chem. Phys. , vol.96 , pp. 5354
  • 15
    • 0000595103 scopus 로고    scopus 로고
    • S. A. Egorov and J. L. Skinner, J. Chem. Phys. 105, 7047 (1996); 106, 1034 (1997).
    • (1997) J. Chem. Phys. , vol.106 , pp. 1034
  • 18
    • 0042654594 scopus 로고    scopus 로고
    • R. E. Larsen, E. F. David, G. Goodyear, and R. M. Stratt, J. Chem. Phys. 107, 524 (1997); G. Goodyear and R. M. Stratt, ibid. 107, 3098 (1997).
    • (1997) J. Chem. Phys. , vol.107 , pp. 3098
    • Goodyear, G.1    Stratt, R.M.2
  • 19
    • 0000500128 scopus 로고    scopus 로고
    • B. M. Ladanyi and R. Parson, J. Chem. Phys. 107, 9326 (1997); B. M. Ladanyi and R. M. Stratt, J. Phys. Chem. 102, 1068 (1998).
    • (1997) J. Chem. Phys. , vol.107 , pp. 9326
    • Ladanyi, B.M.1    Parson, R.2
  • 20
    • 0032002865 scopus 로고    scopus 로고
    • B. M. Ladanyi and R. Parson, J. Chem. Phys. 107, 9326 (1997); B. M. Ladanyi and R. M. Stratt, J. Phys. Chem. 102, 1068 (1998).
    • (1998) J. Phys. Chem. , vol.102 , pp. 1068
    • Ladanyi, B.M.1    Stratt, R.M.2
  • 23
    • 0042472003 scopus 로고    scopus 로고
    • D. Schwarzer, J. Troe, and M. Zerezke, J. Chem. Phys. 107, 8380 (1997); J. Phys. Chem. A 102, 4207 (1998).
    • (1998) J. Phys. Chem. A , vol.102 , pp. 4207
  • 28
    • 0041971356 scopus 로고    scopus 로고
    • Ph.D. thesis, Georg-August-Universitat, Goettingen
    • C. Heidelbach, Ph.D. thesis, Georg-August-Universitat, Goettingen, 1998.
    • (1998)
    • Heidelbach, C.1
  • 35
    • 0000537421 scopus 로고    scopus 로고
    • K. F. Everitt, S. A. Egorov, and J. L. Skinner, Chem. Phys. 235, 115 (1998); K. F. Everitt and J. L. Skinner, J. Chem. Phys. 110, 4467 (1999).
    • (1999) J. Chem. Phys. , vol.110 , pp. 4467
    • Everitt, K.F.1    Skinner, J.L.2
  • 37
    • 85034142736 scopus 로고    scopus 로고
    • Harvard University. CHARM 24.B1 (1995)
    • Harvard University. CHARM 24.B1 (1995).
  • 40
    • 85034139585 scopus 로고    scopus 로고
    • note
    • The generalized external normal forces posses nonzero mean values that result in the distortion of the isolated azulene equilibrium configuration in the solvent. These mean values were subtracted so that only fluctuating forces were taken into account in Eq. (6). However, it does not change the integrals of the capacity time correlation functions because the velocity TCFs being integrated over time yield the time derivative of the mean square displacements of normal coordinates that become equal to zero after a short initial period.
  • 41
    • 0000435293 scopus 로고    scopus 로고
    • Our model of the azulene-carbon dioxide system does not take into account polarization effects, which may be responsible for the described redshift of the infrared band of an in-plane vibration in solutions [see R. S. Urdahl, K. D. Rector, D. G. Myers, P. H. Davis, and M. D. Fayer, J. Chem. Phys. 105, 8973 (1996)]. The analogous problem of the density dependence of the Raman frequency shift, which can be positive or negative depending on the molecule considered and on thermodynamic conditions, is discussed by M. E. Kooi, J. P. J. Michels, and J. A. Schouten, J. Chem. Phys. 110, 3023 (1999).
    • (1996) J. Chem. Phys. , vol.105 , pp. 8973
    • Urdahl, R.S.1    Rector, K.D.2    Myers, D.G.3    Davis, P.H.4    Fayer, M.D.5
  • 42
    • 0003182507 scopus 로고    scopus 로고
    • Our model of the azulene-carbon dioxide system does not take into account polarization effects, which may be responsible for the described redshift of the infrared band of an in-plane vibration in solutions [see R. S. Urdahl, K. D. Rector, D. G. Myers, P. H. Davis, and M. D. Fayer, J. Chem. Phys. 105, 8973 (1996)]. The analogous problem of the density dependence of the Raman frequency shift, which can be positive or negative depending on the molecule considered and on thermodynamic conditions, is discussed by M. E. Kooi, J. P. J. Michels, and J. A. Schouten, J. Chem. Phys. 110, 3023 (1999).
    • (1999) J. Chem. Phys. , vol.110 , pp. 3023
    • Kooi, M.E.1    Michels, J.P.J.2    Schouten, J.A.3
  • 43
    • 85034140760 scopus 로고    scopus 로고
    • note
    • TCFs of different quantities of the same time parity are even functions of time and thus their spectra are real.
  • 44
    • 0001776630 scopus 로고
    • E. Helfand, Phys. Rev. 119, 1 (1960); Phys. Fluids 4, 681 (1961).
    • (1960) Phys. Rev. , vol.119 , pp. 1
    • Helfand, E.1
  • 45
    • 0038752943 scopus 로고
    • E. Helfand, Phys. Rev. 119, 1 (1960); Phys. Fluids 4, 681 (1961).
    • (1961) Phys. Fluids , vol.4 , pp. 681
  • 47
    • 0004576166 scopus 로고
    • J. R. Dorfman and P. Gaspard, Phys. Rev. E 51, 28 (1995); J. J. Erpenbeck ibid. 52, 4296 (1995).
    • (1995) Phys. Rev. E , vol.52 , pp. 4296
    • Erpenbeck, J.J.1


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.