Quantum chemical calculation on the potential energy surface of H2CO3 and its implication for martian chemistry

Icarus ◽  
2011 ◽  
Vol 214 (1) ◽  
pp. 228-235 ◽  
Author(s):  
Yu-Jong Wu ◽  
C.Y. Robert Wu ◽  
Mao-Chang Liang
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Quantum Chemical Calculation ◽  
Quantum Chemical ◽  
Energy Surface ◽  
Chemical Calculation

A COMPUTATIONAL GRID SYSTEM FOR QUANTUM CHEMICAL CALCULATIONS TESTED IN A MODELING OF THE GE(001) SURFACE

2005 ◽  
Vol 04 (01) ◽  
pp. 289-303 ◽  
Author(s):  
JAESIK KWAK ◽  
YOON SUP LEE
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Quantum Chemical ◽  
Web Application ◽  
Energy Surface ◽  
Molecular Orbital Calculation ◽  
Computational Grid ◽  
Chemical Calculation ◽  
Grid System ◽  
Acetylene Molecule

A computational Grid system with the simple architecture was constructed based on Globus and the concept of web application for the quantum chemical calculation. The computational Grid provides interfaces to a web-based input module and several molecular orbital calculation packages. Some aspects of the cluster modeling of the Ge (001) surface were tested on the constructed Grid. A number of conditions and parameters of the cluster model can be easily varied on the Grid, enabling concurrent testing of multiple choices of the model possible. These models were benchmarked on the Grid system. After that, the potential energy surface of the acetylene molecule moving over the model Ge (001) surface was scanned, in an effort to understand the adsorption reaction. Each point of the potential energy surface was calculated on the distributed node of the Grid system. These results demonstrate that the concept of high throughput computing can be successfully adapted to computational chemistry with a computational Grid. The result of modeling for the Ge surface itself is also described and could be of some interest.

Visualization and Minima Finding of Multidimensional Hypersurface

2020 ◽  
pp. 282-309
Author(s):  
Eugene Vladimirovich Popov ◽  
Anatoliy Aleksandrovich Batiukov ◽  
Natalja Vogt ◽  
Tatyana Petrovna Popova ◽  
Jürgen Vogt
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Quantum Chemical Calculation ◽  
Quantum Chemical ◽  
Industrial Applications ◽  
Chemical Calculation ◽  
Free Molecule ◽  
Multidimensional Interpolation ◽  
Graphical Visualization ◽  
Interpolation Procedure

Analysis of multidimensional function properties is required for industrial applications. The solution of its problems is a challenge in economics, sociology, chemistry, biology, biochemistry, and other sciences. For example, the study of the potential energy surface (PES) of a free molecule is of fundamental importance in structural chemistry because it is necessary to determine the stable conformations of a molecule and the ways of interconversion between them. However, if the PES is a function of more than three rotational coordinates, the costs of its quantum-chemical calculation rapidly increases and the problem of its graphical visualization can be hardly solved for a large number of variables. This work describes how a specially developed multidimensional interpolation procedure can contribute to solve these problems. To visualize a five dimensional (5D) hypersurface, the authors applied a special coordinate system.

Quantum Chemical Calculations of the Cl−+ CH3I → CH3Cl + I−Potential Energy Surface†

2009 ◽  
Vol 113 (10) ◽  
pp. 1976-1984 ◽  
Author(s):  
Jiaxu Zhang ◽  
Upakarasamy Lourderaj ◽  
Srirangam V. Addepalli ◽  
Wibe A. de Jong ◽  
William L. Hase
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Energy Surface
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