Structure, stability and spectral signatures of monoprotic carborane acid–water clusters (CBWn, where n = 1–6)

2011 ◽  
Vol 13 (48) ◽  
pp. 21479 ◽  
Author(s):  
Muthuramalingam Prakash ◽  
Venkatesan Subramanian
Keyword(s):  
Water Clusters ◽  
Acid Water ◽  
Structure Stability ◽  
Spectral Signatures

scholarly journals Vibrational Spectroscopy of Bisulfate/Sulfuric Acid/Water Clusters: Structure, Stability, and Infrared Multiple-Photon Dissociation Intensities

2013 ◽  
Vol 117 (32) ◽  
pp. 7081-7090 ◽  
Author(s):  
Tara I. Yacovitch ◽  
Nadja Heine ◽  
Claudia Brieger ◽  
Torsten Wende ◽  
Christian Hock ◽  
...  
Keyword(s):  
Sulfuric Acid ◽  
Vibrational Spectroscopy ◽  
Water Clusters ◽  
Acid Water ◽  
Structure Stability ◽  
Infrared Multiple Photon Dissociation

Structure of Sulfuric Acid–Water Clusters

2007 ◽  
pp. 214-217
Author(s):  
Martta Salonen ◽  
Ismo Napari ◽  
Hanna Vehkamäki
Keyword(s):  
Sulfuric Acid ◽  
Water Clusters ◽  
Acid Water

HYDRATION AND DISSOCIATION OF CALCIUM HYDROXIDE IN WATER CLUSTERS: A QUANTUM CHEMICAL STUDY

2007 ◽  
Vol 06 (03) ◽  
pp. 595-609 ◽  
Author(s):  
CLARA JIAYUN MEN ◽  
FU-MING TAO
Keyword(s):  
Calcium Hydroxide ◽  
Quantum Chemical ◽  
Density Functional ◽  
Water Clusters ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
Structure Stability ◽  
Water Molecules ◽  
Aerosol Formation ◽  
Hydrated Clusters

The structure, stability, and properties of the hydrated clusters of calcium hydroxide, Ca ( OH )2( H 2 O )n, n = 1–6, were investigated using density functional and ab initio quantum chemical methods. The results show that six water molecules are needed to result in the complete dissociation of Ca ( OH )2. The stable and ionic conformer of Ca ( OH )2( H 2 O )6 has C 3 symmetry. Its surprising stability and high IR activity render hydrated clusters of Ca ( OH )2 potentially significant in the nucleation of noctilucent clouds in the mesosphere. Trends in the interaction energies (ΔEe) of the complexes show that water molecules in the first shell of Ca 2+ are highly stable, further alluding to the role of hydrated Ca ( OH )2 in aerosol formation.

scholarly journals Towards complete assignment of the infrared spectrum of the protonated water cluster H+(H2O)21

2021 ◽  
Vol 12 (1) ◽  
Author(s):  
Jinfeng Liu ◽  
Jinrong Yang ◽  
Xiao Cheng Zeng ◽  
Sotiris S. Xantheas ◽  
Kiyoshi Yagi ◽  
...  
Keyword(s):  
Water Clusters ◽  
Model Systems ◽  
Cluster Method ◽  
Spectral Signature ◽  
Water Molecules ◽  
Vibrational Resonance ◽  
Spectral Signatures ◽  
Phase Water ◽  
Coordinated Water ◽  
Degenerate Perturbation Theory

AbstractThe spectroscopic features of protonated water species in dilute acid solutions have been long sought after for understanding the microscopic behavior of the proton in water with gas-phase water clusters H+(H2O)n extensively studied as bottom-up model systems. We present a new protocol for the calculation of the infrared (IR) spectra of complex systems, which combines the fragment-based Coupled Cluster method and anharmonic vibrational quasi-degenerate perturbation theory, and demonstrate its accuracy towards the complete and accurate assignment of the IR spectrum of the H+(H2O)21 cluster. The site-specific IR spectral signatures reveal two distinct structures for the internal and surface four-coordinated water molecules, which are ice-like and liquid-like, respectively. The effect of inter-molecular interaction between water molecules is addressed, and the vibrational resonance is found between the O-H stretching fundamental and the bending overtone of the nearest neighboring water molecule. The revelation of the spectral signature of the excess proton offers deeper insight into the nature of charge accommodation in the extended hydrogen-bonding network underpinning this aqueous cluster.

Dissociative electron attachment to HNO3 and its hydrates: energy-selective electron-induced chemistry

2019 ◽  
Vol 21 (17) ◽  
pp. 8691-8697 ◽  
Author(s):  
Jozef Lengyel ◽  
Juraj Fedor ◽  
Michal Fárník
Keyword(s):  
Nitric Acid ◽  
Electron Energy ◽  
Water Clusters ◽  
Electron Attachment ◽  
Acid Water ◽  
Dissociative Electron Attachment

The chemistry of mixed nitric acid–water clusters triggered by electron attachment depends on clustering and the electron energy.

Properties and Atmospheric Implication of Methylamine–Sulfuric Acid–Water Clusters

2015 ◽  
Vol 119 (32) ◽  
pp. 8657-8666 ◽  
Author(s):  
Sha-Sha Lv ◽  
Shou-Kui Miao ◽  
Yan Ma ◽  
Miao-Miao Zhang ◽  
Yang Wen ◽  
...  
Keyword(s):  
Sulfuric Acid ◽  
Water Clusters ◽  
Acid Water

The structure of {[Co(pht)(bpy)(H2O)]·3H2O} n (pht is phthalate and bpy is 4,4′-bipyridine) and the role of solvent water clusters in structure stability

2014 ◽  
Vol 70 (5) ◽  
pp. 440-444 ◽  
Author(s):  
Miguel Angel Harvey ◽  
Sebastián Suarez ◽  
Fabio Doctorovich ◽  
Fabio D. Cukiernik ◽  
Ricardo Baggio
Keyword(s):  
Hydrogen Bonds ◽  
Water Molecule ◽  
Coordination Polymers ◽  
Water Clusters ◽  
Structure Stability ◽  
Water Molecules ◽  
Solvent Water ◽  
Coordinated Water ◽  
Role Of Solvent

The CoII cation in poly[[aqua(μ-benzene-1,2-dicarboxylato-κ3 O 1,O 2:O 1)(μ-4,4′-bipyridine-κ2 N:N′)cobalt(II)] trihydrate], {[Co(C8H4O4)(C10H8N2)(H2O)]·3H2O} n , is octahedrally coordinated by two N atoms of two 4,4′-bipyridine ligands, three O atoms from phthalate anions and a fourth O atom from a coordinated water molecule. The packing consists of planes of coordination polymers linked by hydrogen bonds mediated by three solvent water molecules; the linkage is achieved by the water molecules forming intricate oligomeric clusters which also involve the O atoms of the phthalate ligands.

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