Hydrogen-Bond Topology and Proton Ordering in Ice and Water Clusters

2011 ◽  
pp. 1-74 ◽  
Author(s):  
Sherwin J. Singer ◽  
Chris Knight
Keyword(s):  
Hydrogen Bond ◽  
Water Clusters ◽  
Bond Topology ◽  
Proton Ordering

scholarly journals Hydrogen bond topology and the ice VII/VIII and Ih/XI proton ordering phase transitions

2006 ◽  
Vol 73 (5) ◽  
Author(s):  
Chris Knight ◽  
Sherwin J. Singer ◽  
Jer-Lai Kuo ◽  
Tomas K. Hirsch ◽  
Lars Ojamäe ◽  
...  
Keyword(s):  
Hydrogen Bond ◽  
Phase Transitions ◽  
Bond Topology ◽  
Proton Ordering

Interaction of Gold Atom with Clusters of Water: Few Computational Mise-En-Scènes with Hydrogen Bonding Motif

2008 ◽  
Vol 73 (11) ◽  
pp. 1457-1474 ◽  
Author(s):  
Eugene S. Kryachko
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonding ◽  
Computational Model ◽  
Photoelectron Spectroscopy ◽  
Water Clusters ◽  
Gold Atom ◽  
Proton Acceptor ◽  
Anion Photoelectron Spectroscopy ◽  
Relationship Of ◽  
First Time

The present work outlines the fair relationship of the computational model with the experiments on anion photoelectron spectroscopy for the gold-water complexes [Au(H2O)1≤n≤2]- that is established between the auride anion Au- and water monomer and dimer thanks to the nonconventional hydrogen bond where Au- casts as the nonconventional proton acceptor. This work also extends the computational model to the larger complexes [Au(H2O)3≤n≤5]- where gold considerably thwarts the shape of water clusters and even particularly breaks their conventional hydrogen bonding patterns. The fascinating phenomenon of the lavish proton acceptor character of Au- to form at least six hydrogen bonds with molecules of water is computationally unveiled in the present work for the first time.

scholarly journals Electronic origin of the dependence of hydrogen bond strengths on nearest-neighbor and next-nearest-neighbor hydrogen bonds in polyhedral water clusters (H2O)n, n = 8, 20 and 24

2016 ◽  
Vol 18 (29) ◽  
pp. 19746-19756 ◽  
Author(s):  
Suehiro Iwata ◽  
Dai Akase ◽  
Misako Aida ◽  
Sotiris S. Xantheas
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonds ◽  
Nearest Neighbor ◽  
Water Clusters ◽  
Hydrogen Donor ◽  
Donor And Acceptor ◽  
Bond Strengths

Comparison of the sum of the characteristic factors for some of the typical hydrogen donor and acceptor pairs with the CT term/kJ mol−1 (the upper value) and the O⋯O distance/in cubic (H2O)8.

Hydration in aqueous osmolyte solutions: the case of TMAO and urea

2020 ◽  
Vol 22 (20) ◽  
pp. 11614-11624 ◽  
Author(s):  
Christoph J. Sahle ◽  
Martin A. Schroer ◽  
Johannes Niskanen ◽  
Mirko Elbers ◽  
Cy M. Jeffries ◽  
...  
Keyword(s):  
Hydrogen Bond ◽  
Raman Scattering ◽  
Aqueous Solutions ◽  
First Principles ◽  
Raman Scattering Spectroscopy ◽  
X Ray ◽  
Bond Topology

X-ray Raman scattering spectroscopy and first principles simulations reveal details of the hydration and hydrogen-bond topology of trimethylamine N-oxide (TMAO) and urea in aqueous solutions.

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