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Volumn 109, Issue 38, 2005, Pages 18201-18208

Proton transfer in nanoconfined polar solvents. II. Adiabatic proton transfer dynamics

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL REACTIONS; HYDROGEN BONDS; HYDROPHOBICITY; MOLECULAR DYNAMICS; QUANTUM THEORY; SOLVENTS;

EID: 26844507337     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp053043g     Document Type: Article
Times cited : (29)

References (110)
  • 93
    • 85051912907 scopus 로고    scopus 로고
    • note
    • wall is the effective Lennard-Jones radius of the cavity wall) to approximately account for the excluded volume, a quantity that changes significantly with cavity size.
  • 102
    • 26844523807 scopus 로고    scopus 로고
    • note
    • Another choice would be to calculate the reactant population using a dividing surface in the proton coordinate (here, the proton expectation value). We have found that the reactant population defined in this way is identical to that obtained using a dividing surface in the solvent coordinate, eq 8. That is, the proton position fully tracks the solvent coordinate.
  • 103
    • 85051912954 scopus 로고    scopus 로고
    • note
    • cav = 12 Å at ∼11-12 Å from the cavity wall is due to a single solvent molecule located in the center of the cavity. The small volumes of the histogram bins nearest the cavity center give the very large densities.
  • 109
    • 26844564467 scopus 로고    scopus 로고
    • note
    • 2 contributed. An accurate fit of this form likely requires more extensive data than presented in Figure 6.
  • 110
    • 26844537474 scopus 로고    scopus 로고
    • note
    • Note that the percentage of nonreactive trajectories does not (and should not be expected to) precisely correspond to the equilibrium reactant populations given in Table 1. The equilibrium populations are obtained by fitting the time-dependent reaction population rather than counting trajectories, and those populations (unlike the percentages in Table 2) are based on only the solvent coordinate value.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.