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Zero-point fluctuation of hydrogen bond in water dimer from ab initio molecular dynamics*
| Content Provider | Scilit |
|---|---|
| Author | Jiang, Wan-Run Wang, Rui Ren, Xue-Guang Zhang, Zhi-Yuan Li, Dan-Hui Wang, Zhi-Gang |
| Copyright Year | 2020 |
| Description | Journal: Chinese Physics B Dynamic nature of hydrogen bond (H-bond) is central in molecular science of substance transportation, energy transfer, and phase transition in H-bonding networks diversely expressed as solution, crystal, and interfacial systems, thus attracting the state-of-the-art revealing of its phenomenological edges and sophisticated causes. However, the current understanding of the ground-state fluctuation from zero-point vibration (ZPV) lacks a firm quasi-classical base, concerning three basic dimensions as geometry, electronic structure, and interaction energy. Here, based on the ab initio molecular dynamics simulation of a ground-state water dimer, temporally separated fluctuation features in the elementary H-bond as the long-time weakening and the minor short-time strengthening are respectively assigned to two low-frequency intermolecular ZPV modes and two O–H stretching ones. Geometrically, the former modes instantaneously lengthen H-bond up to 0.2 Å whose time-averaged effect coverages to about 0.03 Å over 1-picosecond. Electronic-structure fluctuation crosses criteria’ borders, dividing into partially covalent and noncovalent H-bonding established for equilibrium models, with a 370% amplitude and the district trend in interaction energy fluctuation compared with conventional dragging models using frozen monomers. Extended physical picture within the normal-mode disclosure further approaches to the dynamic nature of H-bond and better supports the upper-building explorations towards ultrafast and mode-specific manipulation. |
| Related Links | https://iopscience.iop.org/article/10.1088/1674-1056/abab6d/pdf |
| ISSN | 16741056 |
| e-ISSN | 20583834 |
| DOI | 10.1088/1674-1056/abab6d |
| Journal | Chinese Physics B |
| Issue Number | 10 |
| Volume Number | 29 |
| Language | English |
| Publisher | IOP Publishing |
| Publisher Date | 2020-08-01 |
| Access Restriction | Open |
| Subject Keyword | Journal: Chinese Physics B Atomic, Molecular and Chemical Physics Dynamic Nature Water Dimer Interaction Energy Zero Point Ab Initio Electronic Structure |
| Content Type | Text |
| Resource Type | Article |
| Subject | Physics and Astronomy |
