Title:	VISUALIZATION AND ANALYSIS OF MOLECULAR POTENTIAL ENERGY SURFACE (PES) AND ITS MINIMA
Author(s):	Eugene Popov, Anatoly Batiukov, Natalja Vogt, Tatyana Popova and Jürgen Vogt
ISBN:	978-989-8533-91-3
Editors:	Katherine Blashki and Yingcai Xiao
Year:	2019
Edition:	Single
Keywords:	Multidimensional Postprocessor, Visualization and Analysis of Multidimensional Function, Java, Java3D, Conformations of Molecules with Several Internal Rot
Type:	Short Paper
First Page:	411
Last Page:	415
Language:	English
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Paper Abstract:	The study of the potential energy surface (PES) of a molecule is of fundamental importance in structural chemistry. PES, being a function of torsion angles describing the internal rotation of different fragments in the molecule, is usually calculated by means of standard programs for quantum-chemical calculations (for instance, by GAUSSIAN). The supplementing program (GAUSSVIEW) suggests the visualization of PES with not more than two torsional coordinates (3D PES). The visualization of four-dimensional and more complex hypersurfaces is still a challenge for structural chemists. Another problem is finding all local minima of hypersurfaces corresponding to the conformational landscape of the molecule. This paper describes how a specially designed multidimensional postprocessor can be used to solve these problems. It also demonstrates the postprocessor capabilities by presenting a few examples.
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