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Volumn 113, Issue 31, 2009, Pages 8949-8962

Pathways for H2O bend vibrational relaxation in liquid water

Author keywords

[No Author keywords available]

Indexed keywords

ENERGY FLOW; FERMI RESONANCES; FIRST HYDRATION SHELL; H-BONDS; HINDERED ROTATIONS; KINETIC SCHEME; LIQUID WATER; MD SIMULATION; ROTATIONAL KINETIC ENERGY; VIBRATIONAL RELAXATION; WATER MOLECULE;

EID: 68149154890     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp9036342     Document Type: Article
Times cited : (77)

References (40)
  • 8
    • 0142106447 scopus 로고    scopus 로고
    • Raman experiments yield a longer time -1.4 ps; Pakoulev, A.; Wang, Z.; Pang, Y.; Dlott, D. D. Chem. Phys. Lett. 2003, 380, 404.
    • Raman experiments yield a longer time -1.4 ps; Pakoulev, A.; Wang, Z.; Pang, Y.; Dlott, D. D. Chem. Phys. Lett. 2003, 380, 404.
  • 10
    • 68149102768 scopus 로고    scopus 로고
    • This decay time of a librational excitation should be distinguished from the much longer timescale -1 ps on which a macroscopically heated ground state of the liquid is established by energy derealization over many water molecules.2,4,6
    • 2,4,6
  • 18
    • 0001806771 scopus 로고    scopus 로고
    • The work formulation was previously employed in connection with chemical reactions in: Gertner, B. J.; Whitnell, R. M.; Wilson, K. R.; Hynes, J. T. J. Am. Chem. Soc. 1991, 113, 74.
    • The work formulation was previously employed in connection with chemical reactions in: Gertner, B. J.; Whitnell, R. M.; Wilson, K. R.; Hynes, J. T. J. Am. Chem. Soc. 1991, 113, 74.
  • 22
    • 0032371429 scopus 로고    scopus 로고
    • Rey, R. Chem. Phys. 1998, 229, 217.
    • (1998) Chem. Phys , vol.229 , pp. 217
    • Rey, R.1
  • 29
    • 68149089237 scopus 로고    scopus 로고
    • The present results are well described at short times by a 270 fs relaxation time see below, This is the same time reported in I and will be used in the following discussion. We note though that for time intervals larger than 0.5 ps, a value of 300 fs provides a better fit. This small difference between the independent simulations reported here and I seems reasonable considering the different sampling of initial conditions and integration algorithms, providing an estimate of the statistical dispersion that might be expected
    • The present results are well described at short times by a 270 fs relaxation time (see below). This is the same time reported in I and will be used in the following discussion. We note though that for time intervals larger than 0.5 ps, a value of 300 fs provides a better fit. This small difference between the independent simulations reported here and I seems reasonable considering the different sampling of initial conditions and integration algorithms, providing an estimate of the statistical dispersion that might be expected.
  • 33
    • 68149146981 scopus 로고    scopus 로고
    • See ref 10a
    • See ref 10a.
  • 34
    • 68149174741 scopus 로고    scopus 로고
    • 29 might well be instructive for these tcfs and their Fourier transforms.
    • 29 might well be instructive for these tcfs and their Fourier transforms.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.