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Path-integral molecular dynamics simulations of small hydrated sulfuric acid clusters H$$_2$$SO$$_4$$$$cdot$$(H$$_2$$O)$$_n$$ ($$n$$=1-6) on semiempirical PM6 potential surfaces

Kakizaki, Akira*; Motegi, Haruki*; Yoshikawa, Takehiro*; Takayanagi, Toshiyuki*; Shiga, Motoyuki   ; Tachikawa, Masanori*

Quantum path-integral molecular dynamics simulations for a series of sulfuric acid clusters, H$$_2$$SO$$_4$$$$cdot$$(H$$_2$$O)$$_n$$($$n$$=1-6), were performed using semiempirical PM6 method. It was found that the acid dissociation probability increases with an increase in the cluster size, and that so-called contact-ion-pair structures are dominant in the proton-dissociated clusters. The importance of nuclear quantum effects in the cluster structures and proton-transfer processes is demonstrated.



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