Studies on the structure, stability, and spectral signatures of hydride ion-water clusters

2011 ◽  
Vol 135 (21) ◽  
pp. 214308 ◽  
Author(s):  
M. Prakash ◽  
K. Gopalsamy ◽  
V. Subramanian
Keyword(s):  
Water Clusters ◽  
Structure Stability ◽  
Spectral Signatures ◽  
Hydride Ion

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.

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.

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

Spectral signatures of proton delocalization in H+(H2O)n=1−4 ions

2018 ◽  
Vol 212 ◽  
pp. 443-466 ◽  
Author(s):  
Laura C. Dzugan ◽  
Ryan J. DiRisio ◽  
Lindsey R. Madison ◽  
Anne B. McCoy
Keyword(s):  
Monte Carlo ◽  
Perturbation Theory ◽  
Harmonic Analysis ◽  
Water Clusters ◽  
Diffusion Monte Carlo ◽  
Spectral Signatures ◽  
And Diffusion

Vibrational couplings in protonated water clusters are described by harmonic analysis, vibrational perturbation theory (VPT2) and diffusion Monte Carlo (DMC) approaches.

Development and Psychometric Evaluation of a Revised Sense of Coherence Scale

2018 ◽  
Vol 34 (3) ◽  
pp. 206-215 ◽  
Author(s):  
Rahel Bachem ◽  
Andreas Maercker
Keyword(s):  
Posttraumatic Growth ◽  
Factor Structure ◽  
Sense Of Coherence ◽  
Psychological Health ◽  
Psychometric Evaluation ◽  
Health Indicators ◽  
Structure Stability ◽  
Confirmatory Factor Analyses ◽  
Reliability Factor ◽  
Two Samples

Abstract. The present study introduces a revised Sense of Coherence (SOC) scale, a new conceptualization and operationalization of the resilience indicator SOC. It outlines the scale development and aims for testing its reliability, factor structure, and validity. Literature on Antonovsky’s SOC (SOC-A) was critically reviewed to identify needs for improving the scale. The scale was investigated in two samples. Sample 1 consisted of 334 bereaved participants, Sample 2 of 157 healthy controls. The revised SOC Scale, SOC-A, and theoretically relevant questionnaires were applied. Explorative and confirmatory factor analyses established a three-factor structure in both samples. The revised SOC Scale showed significant but discriminative associations with related constructs, including self-efficacy, posttraumatic growth, and neuroticism. The revised measure was significantly associated with psychological health indicators, including persistent grief, depression, and anxiety, but not to the extent as the previous SOC-A. Stability over time was sufficient. The study provides psychometric support for the revised SOC conceptualization and scale. It has several advantages over the previous SOC-A scale (unique variance, distinct factor structure, stability). The scale could be used for clinical and health psychological testing or research into the growing field of studies on resilience over the life span.

Sign in / Sign up

Export Citation Format

Share Document