Dimethoxymethane–Hydrogen Chloride Interaction: Gas Phase versus Low-Temperature Behavior Studied Using Matrix Isolation Infrared and Density Functional Theory Methods

2013 ◽  
Vol 117 (11) ◽  
pp. 2347-2357 ◽  
Author(s):  
K. Sundararajan ◽  
N. Ramanathan
Keyword(s):  
Density Functional Theory ◽  
Low Temperature ◽  
Gas Phase ◽  
Hydrogen Chloride ◽  
Density Functional ◽  
Matrix Isolation ◽  
Temperature Behavior ◽  
Functional Theory ◽  
Phase Versus ◽  
Chloride Interaction

scholarly journals A comparative study of AumRhn (4 ≤ m + n ≤ 6) clusters in the gas phase versus those deposited on (100) MgO

2016 ◽  
Vol 18 (32) ◽  
pp. 22122-22128 ◽  
Author(s):  
Fernando Buendía ◽  
Jorge A. Vargas ◽  
Marcela R. Beltrán ◽  
Jack B. A. Davis ◽  
Roy L. Johnston
Keyword(s):  
Genetic Algorithm ◽  
Density Functional Theory ◽  
Gas Phase ◽  
Density Functional ◽  
Energy Surface ◽  
Three Dimensional ◽  
Two Dimensional ◽  
Functional Theory ◽  
Phase Versus ◽  
Combined Use

The combined use of a genetic algorithm and Density Functional Theory (DFT) calculations allows us to explore the potential energy surface. Our results show interesting effects on the geometries of the clusters on deposition. Two-dimensional clusters in the gas phase become three-dimensional and vice versa.

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