scholarly journals Chemical environment of water molecules adsorbed on the anatase surface: quantum chemical study

2019 ◽  
Vol 10 (2) ◽  
pp. 103-109
Author(s):  
O. V. Smirnova ◽  
◽  
A. G. Grebenyuk ◽  
V. V. Lobanov ◽  
◽  
...  
Keyword(s):  
Quantum Chemical ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
Chemical Environment ◽  
Water Molecules

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.

Quantum chemical study of the adsorption of water molecules on kaolinite surfaces

2014 ◽  
Vol 1046 ◽  
pp. 10-19 ◽  
Author(s):  
Chao Zhang ◽  
Yong-Hua Qi ◽  
Ping Qian ◽  
Ming-Jing Zhong ◽  
Liang Wang ◽  
...  
Keyword(s):  
Quantum Chemical ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
Water Molecules ◽  
Adsorption Of Water

scholarly journals Quantum Chemical Study of the Interaction of Water Molecules with a Partially Oxidized Graphite Surface

1996 ◽  
Vol 14 (6) ◽  
pp. 383-391 ◽  
Author(s):  
E.V. Aksenenko ◽  
Yu.I. Tarasevich
Keyword(s):  
Quantum Chemical ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
Graphitized Carbon Black ◽  
Water Molecules ◽  
Basal Surface ◽  
Graphitized Carbon ◽  
Calculation Results ◽  
Oxidized Graphite ◽  
Adsorption Systems

Quantum chemical (MNDO-PM3) and molecular mechanical calculations are presented for some models describing the interaction of water molecules with hydrophilic adsorption centres on the initial and oxidized basal surface of graphitized carbon black particles. The fact that the calculation results are in reasonable agreement with available experimental data indicates the capability of the methods used to describe the properties of such adsorption systems.

Quantum-chemical study of the interactions between cyanide ions and water molecules

1986 ◽  
Vol 26 (6) ◽  
pp. 864-867
Author(s):  
V. I. Baranovskii ◽  
V. P. Fomicheva ◽  
N. V. Ivanova ◽  
O. V. Sizova
Keyword(s):  
Quantum Chemical ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
Water Molecules

Interaction of O+ ion with water molecules: A quantum-chemical study

2000 ◽  
Vol 49 (6) ◽  
pp. 976-983
Author(s):  
G. V. Lyubimova ◽  
A. F. Shestakov
Keyword(s):  
Quantum Chemical ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
Water Molecules

Quantum-chemical study of the complexation of maleimide with benzene and water molecules

2011 ◽  
Vol 5 (4) ◽  
pp. 571-581
Author(s):  
V. N. Borshch ◽  
V. A. Lyubimenko ◽  
M. Yu. Kilyanov ◽  
I. M. Kolesnikov ◽  
V. A. Vinokurov
Keyword(s):  
Quantum Chemical ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
Water Molecules
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