Ab Initio Molecular Dynamics Simulations and Vibrational Frequency Calculations of Species in Liquid-Liquid Phase Separated MgSO₄ Solution at 543 K

Table 2

Vibration frequency of possible components.

(K)	Free SO4^2-	CIP		TI		S-3M	S-4M
		Mono-	Bi-	S-M-S	M-S-M
330	985, 983	991, 990	961, 966	985, 987	994, 994	1004, 1004	1022
543	973, 973	985, 983	-	-	983, 983	-	-
Exp. [16, 17, 21]	980	995		1005

The data is the peak value of the v-980 mode. Numbers with were deduced from autocorrelation functions of velocities, and others were deduced from autocorrelation functions of polarizabilities. “-” represents the corresponding unstable structures, and their accurate frequencies could not be counted.