Visualizing Internal Stabilization in Weakly Bound Systems Using Atomic Energies: Hydrogen Bonding in Small Water Clusters

2012 ◽  
Vol 116 (15) ◽  
pp. 3946-3951 ◽  
Author(s):  
Laura Albrecht ◽  
Russell J. Boyd
Keyword(s):  
Hydrogen Bonding ◽  
Water Clusters ◽  
Weakly Bound ◽  
Small Water ◽  
Internal Stabilization

Computational study on small water clusters using a semiempirical valence bond approach

1999 ◽  
Vol 77 (3) ◽  
pp. 367-377 ◽  
Author(s):  
Youliang Wang ◽  
John R Gunn
Keyword(s):  
Hydrogen Bonding ◽  
Binding Energy ◽  
Water Clusters ◽  
Computational Study ◽  
Valence Bond ◽  
Energy Contribution ◽  
Stable Conformation ◽  
Small Water ◽  
Bonding Structure ◽  
Small Clusters

Small clusters of water (H2O)n, n = 3-8, are studied using a semiempirical valence bond approach to investigate the bonding energy contribution and hydrogen-bonding structure in the most stable conformation. The energy contribution was decomposed into electron pair-pair interactions and valence-bond energy for each water monomer. Our study shows that there is significant bonding difference between small clusters (n [Formula: see text] 5) of water and larger clusters (n > 5). In the larger clusters, there are structures containing tetravalent oxygen centers, which is impossible in the small clusters. The contribution to the binding energy from each H-bond varies from -4.7 kcal/mol to -7.3 kcal/mol in the water clusters considered here. The contribution of -5.9 kcal/mol per H-bond in the cubic octamer is comparable to the experimental value (-6.7 kcal/mol) of the binding energy in ice.Keywords: semi-empirical, valence bond, hydrogen bonding, water clusters.

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.

Tuning of Electronic Properties in Conducting Polymers

2001 ◽  
Vol 66 (8) ◽  
pp. 1208-1218 ◽  
Author(s):  
Guofeng Li ◽  
Mira Josowicz ◽  
Jiří Janata
Keyword(s):  
Hydrogen Bonding ◽  
Binding Site ◽  
Binding Sites ◽  
Polymer Chains ◽  
Electronic Transitions ◽  
Weakly Bound ◽  
Ordered Structures ◽  
Doped Polymer ◽  
Positively Charged ◽  
Repeated Cycling

Structural and electronic transitions in poly(thiophenyleneiminophenylene), usually referred to as poly(phenylenesulfidephenyleneamine) (PPSA) upon electrochemical doping with LiClO4 have been investigated. The unusual electrochemical behavior of PPSA indicates that the dopant anions are bound in two energetically different sites. In the so-called "binding site", the ClO4- anion is Coulombically attracted to the positively charged S or N sites on one chain and simultaneously hydrogen-bonded with the N-H group on a neighboring polymer chain. This strong interaction causes a re-organization of the polymer chains, resulting in the formation of a networked structure linked together by these ClO4- Coulombic/hydrogen bonding "bridges". However, in the "non-binding site", the ClO4- anion is very weakly bound, involves only the electrostatic interaction and can be reversibly exchanged when the doped polymer is reduced. In the repeated cycling, the continuous and alternating influx and expulsion of ClO4- ions serves as a self-organizing process for such networked structures, giving rise to a diminishing number of available "non-binding" sites. The occurrence of these ordered structures has a major impact on the electrochemical activity and the morphology of the doped polymer. Also due to stabilization of the dopant ions, the doped polymer can be kept in a stable and desirable oxidation state, thus both work function and conductivity of the polymer can be electrochemically controlled.

Molecular Dynamics Study of the Collision-Induced Reaction of H with CO on Small Water Clusters

2017 ◽  
Vol 121 (49) ◽  
pp. 9485-9494 ◽  
Author(s):  
Kseniia A. Korchagina ◽  
Fernand Spiegelman ◽  
Jérôme Cuny
Keyword(s):  
Molecular Dynamics ◽  
Water Clusters ◽  
Small Water ◽  
Induced Reaction

Hydrogen bonding at the diatomics-in-molecules level: Water clusters

2000 ◽  
Vol 113 (7) ◽  
pp. 2638-2647 ◽  
Author(s):  
Bella L. Grigorenko ◽  
Alexander V. Nemukhin ◽  
Igor A. Topol ◽  
Stanley K. Burt
Keyword(s):  
Hydrogen Bonding ◽  
Water Clusters
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