Rapid evaluation of individual hydrogen bonding energies in linear water chains
โ Scribed by Hao, Jiaojiao; Li, Shushi; Jiang, Xiaonan; Huang, Cuiying; Wang, Changsheng
- Book ID
- 125386644
- Publisher
- Elsevier Science
- Year
- 2014
- Tongue
- English
- Weight
- 493 KB
- Volume
- 30
- Category
- Article
- ISSN
- 1005-9040
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## Abstract The results of evaluating the individual hydrogen bond (Hโbond) strength are expected to be helpful for the rational design of new strategies for molecular recognition or supramolecular assemblies. Unfortunately, there is few obvious and unambiguous means of evaluating the energy of a s
Computer simulations of a protonated, linear cluster of four hydrogen-bonded water molecules, (O4H9) +, are reported. The potential energy surface governing the motion of the nuclei was described with the polarization model of Stillinger and co-workers. The quantization of all the hydrogen nuclei wa