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Molecular dynamic Investigation of HN2 on a Potential Energy Surface designed by Lie Algebra Method

Article

Last updated: 03 Jan 2025

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Tags

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Abstract

We have used Algebraic method especially Lie algebra to generate the contour plot of HN2 potential energy surface then we performed detailed dynamic calculations on Lie algebra potential surfaces (LPES) representing the ground electronic potentials of the collinear HN2 reaction. The Lie Surface generated produce accurate results for the life time. The structure was found to be metastable. The novel reaction dynamics are examined in detail.

ā€“ We have used Algebraic method especially Lie algebra to generate the contour plot of HN2 potential energy surface then we performed detailed dynamic calculations on Lie algebra potential surfaces (LPES) representing the ground electronic potentials of the collinear HN2 reaction. The Lie Surface generated produce accurate results for the life time. The structure was found to be metastable. The novel reaction dynamics are examined in detail.

ā€“ We have used Algebraic method especially Lie algebra to generate the contour plot of HN2 potential energy surface then we performed detailed dynamic calculations on Lie algebra potential surfaces (LPES) representing the ground electronic potentials of the collinear HN2 reaction. The Lie Surface generated produce accurate results for the life time. The structure was found to be metastable. The novel reaction dynamics are examined in detail.

DOI

10.21608/ejphysics.2021.60392.1063

Keywords

Lie algebra, Potential energy surface, Molecular Dynamics

Authors

First Name

Elwallid

Last Name

Sedik

MiddleName

Shehata

Affiliation

Physics Dept.-National Research Center

Email

elwallids@gmail.com

City

Cairo

Orcid

-

First Name

Mohamed

Last Name

Talaat

MiddleName

Hassan

Affiliation

physics department, faculty of science, ain shams university

Email

talaat@hotmail.com

City

cairo

Orcid

-

First Name

Ali

Last Name

Moussa

MiddleName

Helmy

Affiliation

Faculty of Science-Ain Shams University

Email

moussa@hotmail.com

City

Cairo

Orcid

-

First Name

Moustafa

Last Name

Shalaby

MiddleName

Ismail

Affiliation

Physics Department - Faculty of Science-Ain Shams University

Email

mshalaby@hotmail.com

City

Cairo

Orcid

-

Volume

50

Article Issue

1

Related Issue

29021

Issue Date

2022-12-01

Receive Date

2021-01-29

Publish Date

2022-12-01

Page Start

59

Page End

65

Print ISSN

1110-0214

Online ISSN

2537-0960

Link

https://ejphysics.journals.ekb.eg/article_213926.html

Detail API

https://ejphysics.journals.ekb.eg/service?article_code=213926

Order

5

Type

Original Article

Type Code

441

Publication Type

Journal

Publication Title

Egyptian Journal of Physics

Publication Link

https://ejphysics.journals.ekb.eg/

MainTitle

Molecular dynamic Investigation of HN2 on a Potential Energy Surface designed by Lie Algebra Method

Details

Type

Article

Created At

22 Jan 2023