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Volumn 112, Issue 17, 2000, Pages 7524-7537

The short-time dynamics of molecular reorientation in liquids. I. The instantaneous generalized Langevin equation

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EID: 0001502271     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.481350     Document Type: Article
Times cited : (25)

References (123)
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    • 2
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    • The same basic assumption, essentialy that rotation occurs initially with-out tumbling, is used in formulating the short-time dynamics of molecular fluids. See Ref. 82.
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    • note
    • The classical statistical mechanical average of a variable X is a Boltzmann-weighted integral over phase space 〈X〉 = ∫dΓ X exp ( - βH)/∫Γ exp( - βH). Inasmuch as the system Hamiltonian, H, and the phase-space volume element, dΓ, are unchanged under a symmetry operation, X cannot change sign under the operation either if the average is to be nonzero.
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    • note
    • γλ.
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    • note
    • Following the arguments presented in Ret. 85, we can show that Eq. (3.17), the variance for each configuration, diverges logarithmically at long times.
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    • -1.
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    • LJ. The algorithm proposed by Berne and Harp (Ref. 95) differed slightly in that it used analytical values for the polynomial coefficients.
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    • note
    • 2)〈A(t)A(0)〉.
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    • It is possible to show that for a harmonic solute bilinearly coupled to a harmonic bath, the friction and the physical force autocorrelation function with a rigid solute are always identical (Ref. 74). Aside from the special features brought in by considering rotational degrees of freedom, our result is largely a realization of this theorem.


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