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Updated: Mar 20, 2026

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
Published on: April 8, 2020
Electronic structures of intermolecular hydrogen bond contacts with solute in aqueous solution: glycine as a working
Lingbiao Meng1, Weidong Wu, Zijing Lin
1Research Center of Laser Fusion, China Academy of Engineering Physics, Mianyang 621900, China. mlbiao@caep.cn.
Abstract:
The intermolecular hydrogen bond (H-bond) interactions play vital roles in many biological systems. Despite continued interest, the nature of their electronic structures has remained elusive. Based on the unique features of aqueous solution, a simple model depicting the H-bond electronic states by orbital hybridizations is developed. The model is demonstrated by reproducing the experimental IR data and yielding favorable solute-solvent interactions for the prototype glycine. The H-bond state for solute H, O and N atoms is found to be characterized by sp(1), sp(2), and sp(3) hybridizations, respectively. The model provides a new way for probing the intricate solute-solvent contacts.
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