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

Table 5

Vibrational frequencies of other modes.

Models	(K)	(cm^-1)	(cm^-1)	(cm^-1)
Free SO4	330	438, 434	609, (601), 601	(1125), 1126
	543	441, 441	609, (597), 611	1118, (1111), 1011
Exp. [50] Na2SO4	298	449	613	1111
Mono-CIP	330	456, 445	609, (605), 605	1111/1146, (1115/1146), 1143
	543	446, 448	607, 604, 608	1103/1154, (1108/1153)
Bi-CIP	330	423/460, -	592/647, (590/646)	1089/1134, (1087/1139/1177)
S-M-S	330	443, 434	618, (601), 601	1105/1140, (1104/1143), 1146
M-S-M	330	456, 455	592, (594), 590/635	1113/1140, (1104/1139), 1122
	543	441, 437	616, (605), 583/625	1111/1142, (-/1146), 1146
S-3M	330		(608)	(1132/1184)
S-4M	330	437	(597), 611	(1160), 1153

Data end with were deduced from autocorrelation functions of velocities. Data in brackets are from autocorrelation functions of dipoles; others are from autocorrelation functions of polarizabilities.