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Volumn 107, Issue 24, 2003, Pages 4773-4777

Hidden breakdown of linear response: Projections of molecular motions in nonequilibrium simulations of solvation dynamics

Author keywords

[No Author keywords available]

Indexed keywords

APPROXIMATION THEORY; COMPUTER SIMULATION; ENERGY GAP; RELAXATION PROCESSES; STATISTICAL MECHANICS;

EID: 0037561584     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp034383+     Document Type: Letter
Times cited : (36)

References (39)
  • 18
    • 0037913022 scopus 로고    scopus 로고
    • note
    • Standard deviations for C(t) were calculated by breaking up the 200 ps equilibrium simulation into 126 10 ps blocks with each starting point separated by 1.5 ps. These blocks were correlated as per eq 2 and then averaged.
  • 19
    • 0038250532 scopus 로고    scopus 로고
    • note
    • The excited-state equilibrium enery gap. ΔE(∞), is used to normalize S(t). The dashed curve in Figure 1 and the data in Figures 2 and 4 are normalized to the average energy gap between 7 and 12 ps. The dotted curve in Figure 1 is normalized to the average between 2 and 3 ps.
  • 20
    • 0037574964 scopus 로고    scopus 로고
    • note
    • The response curves in Figure 1 are not identical, but they do possess similar early and long-time features. Despite the small deviations, one might expect the underlying dynamics to be very similar, implying LR.
  • 22
  • 25
    • 0038250533 scopus 로고    scopus 로고
    • note
    • trans(t) refers to the sum of the center of mass translations.
  • 39
    • 0037574967 scopus 로고    scopus 로고
    • note
    • We picked configurations from the ground-state (anion) equilibrium trajectory with an average separation of ∼1 ps and with a minimum separation of 0.5 ps.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.