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- W2006164047 abstract "MP2/aug-cc-pVDZ calculations have been used to provide information on the three ternary systems comprising one HNC and two HF molecules. The binding distances, frequency shifts, and interaction energies in these systems have been analysed to study the cooperativity of hydrogen bond in these systems. The cooperativity of hydrogen bond in HNC–HF–HF trimer is larger than that in HF–HF–HNC trimer. The result indicates that the proton acceptor HNC plays a more important role in enhancing the cooperativity of hydrogen bond. Many-body interaction analyses have also been performed for these ternary systems." @default.
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- W2006164047 date "2009-08-20" @default.
- W2006164047 modified "2023-09-23" @default.
- W2006164047 title "Ab initiostudy of the structure, cooperativity, and vibrational properties of HNC ternary complexes with two HF molecules" @default.
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- W2006164047 doi "https://doi.org/10.1080/00268970903025642" @default.
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