Structure and stability of the nitric acid–ammonia complex in the gas phase and in water

Abstract:

The nitric acid–ammonia system is studied by high level ab initio calculations. The equilibrium structure, vibrational frequencies, and binding energy of the system in the gas phase are calculated at the second-order Mo/ller–Plesset perturbation level with the extended basis set 6-311++G(d,p). The potential energy surface along the proton transfer pathway is investigated by calculations at the same level of theory, and the effect of water as a solvent on the structure and stability of the system is investigated using self-consistent reaction field theory. It is found that the equilibrium structure contains a strong hydrogen bond with nitric acid acting as the hydrogen bond donor and ammonia as the acceptor. The binding energy is calculated to be which is about three times greater than the binding energy for the water dimer. The OH stretching frequency of nitric acid in the hydrogen-bonded …

Año de publicación:

1997

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Fuente:

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