Structures, Energetics, and Spectra of Cl-(H2O)n Clusters, n = 1−6: Ab Initio Study

Cl - (H 2 O) n ( n = 1−6) clusters have been studied using ab initio calculations. The structures of the various Cl - (H 2 O) n isomers differed considerably from those of the corresponding F - (H 2 O) n isomers for n = 2 and 4−6, and especially so for n = 6. The relative stability of the Cl - (H 2 O) n isomers is also much different from that of the corresponding F - (H 2 O) n isomers at 0 and 298 K. The relative stability of the Cl - (H 2 O) n isomers at 298 K is different from that at 0 K, because of the entropy effect. The ionization potential, charge-transfer-to-solvent (CTTS) energy, and the OH stretching vibrational spectra are reported to facilitate future experimental work.