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Nuclear quantum effect on the dissociation energies of cationic hydrogen clusters

Sugimoto, Masataka*; Shiga, Motoyuki   ; Tachikawa, Masanori*

${it ab initio}$ path integral molecular dynamics based on MP2/cc-pVTZ method has been carried out for a series of small hydrogen cluster cations, H$$_3^+$$, H$$_5^+$$, H$$_7^+$$ and H$$_9^+$$. The dissociation enthalpy for the reaction H$$_3^{+}$$(H$$_{2}$$)$$_{n}$$ $$rightarrow$$ H$$_3^{+}$$(H$$_{2}$$)$$_{n-1}$$ + H$$_{2}$$ is found to be 5.4, 2.1 and 3.2 kcal/mol, respectively, which are slightly smaller than experimental values. It is found that energies of quantum zero-point vibration and anharmonic vibration of the respective cations are important factors that determine the value of dissociation energy.

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Category:Chemistry, Physical

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