Interaction in the ternary complexes of HNO_3 ? HCl ? H_2O: A theoretical study on energetics, structure, and spectroscopy

Balc F.M.; Uras-Aytemiz N.

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Interaction in the ternary complexes of HNO_3 ? HCl ? H_2O: A theoretical study on energetics, structure, and spectroscopy

机译：HNO_3三元配合物中的相互作用盐酸？ H_2O：关于能量学，结构和光谱学的理论研究

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Ternary complexes of HNO_3 ? HCl ?H_2O were investigated by ab initio calculations with aug-cc-pVDZ and aug-cc-pVTZ basis sets. The results are analyzed in terms of structures, energetics, and infrared vibrational frequencies. In all minima, neither HNO_3 nor HCl becomes ionized. The contribution of the nonadditivity effect, which is significant for hydrogen-bonded clusters, is bigger for the cyclic structures in whichHNO_3 acts as a proton donor toHCl, although the global minimum contains HNO_3 donating its proton to a H_2O molecule.

机译：HNO_3的三元复合物？通过使用aug-cc-pVDZ和aug-cc-pVTZ基集从头算来研究HCl？H_2O。根据结构，能量和红外振动频率对结果进行了分析。在所有最小值中，HNO_3和HCl都不会被离子化。对于氢键团簇而言，非加和效应的贡献更大，但对于其中HNO_3充当HCl质子供体的环状结构，尽管全局最小值包含将HNO_3的质子捐赠给H_2O分子，但非加性效应的贡献更大。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2011年第23期|共12页
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Balc F.M.; Uras-Aytemiz N.;
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1. Interaction in the ternary complexes of HNO_3 ? HCl ? H_2O: A theoretical study on energetics, structure, and spectroscopy [J] . Balc F.M., Uras-Aytemiz N. The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2011,第23期

机译：HNO_3三元配合物中的相互作用盐酸？ H_2O：关于能量学，结构和光谱学的理论研究
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Interaction in the ternary complexes of HNO_3 ? HCl ? H_2O: A theoretical study on energetics, structure, and spectroscopy

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