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Ab Initio Investigation of the Micro-species and Raman Spectra in Ca(NO3)2 Solution

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Abstract

In this work, the structural details and Raman spectra of the Ca(NO3)2(H2O) n=0–10 clusters were studied by using ab initio method. The results show that the main species in the cluster is the contact ion pair (CIP) when n = 1–7. When n = 8–10, the main species changes into solvent shared ion pair (SIP) CaNO3(H2O) n …NO3 − in the bidentate form. One of the r Ca–N distances remains unchanged at ~2.95 Å, while the other one increases to more than 4.8 Å. The hydration distance r Ca–O remains at 2.42 Å. The contact between Ca2+ and NO3 leads to a red shift of the v 1–NO3 − band while the polarization of water by Ca2+ leads to a blue shift. The vibrational frequency of water molecules remains unchanged for the same types of water molecules. Hydrogen bonds are the main reason for the red shift of vibrational frequency of water molecules.

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Acknowledgements

We thank the National Natural Science Foundation of China (Nos. 21373251, 21573268), the Natural Science Foundation of Qinghai (No. 2015-ZJ-938Q), and the Young People Fund of Qinghai University (No. 2015-QGY-7) for financial support. We also acknowledge computing resources and time in the supercomputing center of National Super Computing Center in Shenzhen.

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Authors and Affiliations

  1. Laboratory of Salt Resources and Chemistry, Institute of Salt Lakes, Chinese Academy of Sciences, Xining, 810008, Qinghai, People’s Republic of China

    Fayan Zhu, Yongquan Zhou, Haiwen Ge, Hongyan Liu, Chunhui Fang & Yan Fang

  2. The Mechanical Engineering College of Qinghai University, Xining, 810001, People’s Republic of China

    Hongxia Zhou

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  1. Fayan Zhu
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  2. Hongxia Zhou
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  3. Yongquan Zhou
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  6. Chunhui Fang
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  7. Yan Fang
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Correspondence to Chunhui Fang or Yan Fang.

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Zhu, F., Zhou, H., Zhou, Y. et al. Ab Initio Investigation of the Micro-species and Raman Spectra in Ca(NO3)2 Solution. J Clust Sci 28, 2293–2307 (2017). https://doi.org/10.1007/s10876-017-1210-4

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  • DOI: https://doi.org/10.1007/s10876-017-1210-4

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