| Abstract
| - Potential energy surfaces of ammonia dimer systems correspondingto the proton (hydrogen) transfer reactionfrom the reactant (NH3 + NH3) to the product(NH4 + NH2) have been calculated with abinitio HF, MP2,and SECI methods using a TZP basis set including diffuse Rydberg basisfunctions. The reaction path surfacesof the neutral, excited, and cationic states each have one localminimum corresponding to complexes such as(NH3···NH3) for a neutral one,(H3N*−H···NH2) for anexcited one, and(H3N+−H···NH2) for acation,respectively. Dimer complexes such as(H3N−H···NH2) and(H3N···H−N+H2) do notexist. Thephotoionization and -dissociation reactions take place along thepotential energy surfaces of the neutral, excited,and cationic states. The binding energies of the complexesrelative to the asymptote are small. Particularly,the binding energies ofH3N*−H···NH2(1A‘‘) and (H3N···NH3)are only 0.24 and 0.16 eV, respectively.And the head-to-head type[(H3N···NH3)+] witha binding energy of 1.52 eV does not exist on the proton-transfer reaction surfaces.
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