. 2021 Apr 9;125(15):3899–3908. doi: 10.1021/acs.jpcb.1c01502

Table 1. Parameter Values from the Numerical Simulation of the 2D-IR Spectra of DMP in Water (Figure 4e,f)^a.

ν_AS(PO₂)⁻	lifetime (v = 1) state (fs)	relative amplitude R = 0/10	frequency v_i (cm^–1)	Δ_Diagonal (cm^–1) R = 0/10	Δν_1i (cm^–1) τ = 300 fs R = 0/10	Δν_2i (cm^–1) τ = 50 ps R = 0/10
DMP (gt)	300	90/83	1195	26/26	17/15	9.5/8
DMP gg	300	100/100	1215	21/25	13.8/13.8	10.7/11.7
DMP/Mg²⁺	500	0/49	1248.5	–/25	–/10.6	–/10.0

The fourth column gives the v = 0–1 transition frequency of the respective ν_AS(PO₂)⁻ vibration and the fifth column its diagonal anharmonicity Δ_Diagonal. The quantities Δν_1i andΔν_2i are the frequency fluctuation amplitudes of the fast and slow Kubo term in the frequency fluctuation correlation function. The quantity R = c(Mg²⁺)/c(DMP) represents the ratio of the Mg²⁺ to DMP concentration.

Table 1. Parameter Values from the Numerical Simulation of the 2D-IR Spectra of DMP in Water (Figure 4e,f)a.

Table 1. Parameter Values from the Numerical Simulation of the 2D-IR Spectra of DMP in Water (Figure 4e,f)^a.