Fitting of 3D Reaction Surface of Three-Atomic System in the Natural Collision Coordinates

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Abstract


The objective of this investigation is to prove the possibility of representation of the 3 interaction between particles in various reacting three-body systems by analytical function with a set of adjusting parameters in natural collision coordinates. Realization of this idea implies the procedure of fitting 3 numerical data by 3 analytical function or more precisely, calculation of adjusting parameters in mentioned analytical function. In the work Levenberg Marquardt algorithm is used on the basis of which the numerical method is developed. The possibility of implementation of 3 fitting with the big accuracy, on the example of reaction + 2 is shown.

A Gevorkyan

Institute for Informatics and Automation Problems

Email: g_ashot@sci.am
Лаборатория квантовых систем и процессов; Институт информатики и проблем автоматизации; Institute for Informatics and Automation Problems

T Grigoryan

Institute for Informatics and Automation Problems

Email: tigran.grigoryan@gmail.com
Лаборатория квантовых систем и процессов; Институт информатики и проблем автоматизации; Institute for Informatics and Automation Problems

M Nalbandyan

Institute for Informatics and Automation Problems

Email: nalbandyanm@yahoo.com
Лаборатория квантовых систем и процессов; Институт информатики и проблем автоматизации; Institute for Informatics and Automation Problems

V Hovhannisyan

Yerevan State University

Факультет прикладной математики; Ереванский университет; Yerevan State University

G Nyman

G¨oteborg University

Email: nyman@chem.gu.se
Факультет химии; Готеборгский университет; G¨oteborg University

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Copyright (c) 2010 Геворкян А., Григорян Т., Налбандян М., Оганнисян В., Ньюман Г.

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