Table 1 Simulation parameters for the toy model

From: Theoretical analysis of spectral lineshapes from molecular dynamics

M = 104.5 eV fs2 Å−2

E0 = 0.025 eV

νH = \(\sqrt {k_1/M} /(2\pi )\) = 100 cm−1

k2 = 0.25 eV Å−3

k3 = −0.1 eV Å−4

c = 0.01 eV fs Å−2

Γ = c/(2M) = 1.60 cm−1

Δt = 0.5 fs

  1. M is the mass, E0 is the total initial energy, νH is the harmonic vibrational frequency, k2 and k3 are the anharmonic constants in Eq. (29), c is the damping constant, and Δt is the time-step
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