Examining the structural evolution of bicarbonate–water clusters: insights from photoelectron spectroscopy, basin-hopping structural search, and comparison with available IR spectral studies

2016 ◽  
Vol 18 (26) ◽  
pp. 17470-17482 ◽  
Author(s):  
Hui Wen ◽  
Gao-Lei Hou ◽  
Yi-Rong Liu ◽  
Xue-Bin Wang ◽  
Wei Huang
Keyword(s):  
Ir Spectra ◽  
Photoelectron Spectroscopy ◽  
Water Clusters ◽  
Theoretical Calculations ◽  
Minimum Energy ◽  
Structural Evolution ◽  
Spectral Studies ◽  
Structural Search ◽  
Basin Hopping ◽  
Best Fit

Combining NIPES, theoretical calculations and available IR spectra allows us to identify the minimum energy structures that best fit the experiments.

Structural evolution and electronic properties of CoSin− (n = 3–12) clusters: mass-selected anion photoelectron spectroscopy and quantum chemistry calculations

2019 ◽  
Vol 21 (11) ◽  
pp. 6207-6215 ◽  
Author(s):  
Bin Yang ◽  
Xi-Ling Xu ◽  
Hong-Guang Xu ◽  
Umar Farooq ◽  
Wei-Jun Zheng
Keyword(s):  
Quantum Chemistry ◽  
Electronic Properties ◽  
Photoelectron Spectroscopy ◽  
Theoretical Calculations ◽  
Structural Evolution ◽  
Experimental Measurements ◽  
Quantum Chemistry Calculations ◽  
Vertical Detachment Energy ◽  
Anion Photoelectron Spectroscopy

Experimental measurements and theoretical calculations show that CoSi10− has the highest vertical detachment energy among all the CoSin− (n = 3–12) clusters, implying CoSi10− has special stability.

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.

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