Chinese Physics B, Volume. 29, Issue 10, (2020)
Zero-point fluctuation of hydrogen bond in water dimer from ab initio molecular dynamics
Fig. 1. Mode-specific dynamic contribution of zero-point vibration to intermolecular H-bond length. Left panel shows vibration schemes of twelve modes together with their approximate vibration periods reproduced from dynamic simulations (left corners, unit is fs) and calculated fundamental frequencies (italic figures at lower right corners, in unit cm−1). Right panel indicates variance of
Fig. 2. Blending effect of modes in each group on H-bond geometrical determinants and
Fig. 3. All-ZPV real-space distributions of LCPs between water molecules and fluctuations of electron density at LCPs (
Fig. 4. All-ZPV fluctuations of interaction energy and decomposed components in water dimer with respect to simulation time and
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Wan-Run Jiang, Rui Wang, Xue-Guang Ren, Zhi-Yuan Zhang, Dan-Hui Li, Zhi-Gang Wang. Zero-point fluctuation of hydrogen bond in water dimer from ab initio molecular dynamics[J]. Chinese Physics B, 2020, 29(10):
Received: Mar. 23, 2020
Accepted: --
Published Online: Apr. 21, 2021
The Author Email: Wang Zhi-Gang (wangzg@jlu.edu.cn)