Molecular Dynamic Investigation of HN2ON a Potential Energy Surface Designed by Lie Algebra Method

被引：0
作者：
Moussa, Ali H. [1 ]
Shalaby, M. [1 ]
Sedik, El-Wallid S. [2 ]
Kamal, M. Tag El-Din [2 ]
Talaat, H. [1 ]
机构：
[1] Ain Shams Univ, Fac Sci, Phys Dept, Cairo, Egypt
[2] Natl Res Ctr, Theoret Phys Dept, Giza, Egypt
来源：
RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY B | 2022年 / 16卷 / 04期
关键词：
Lie algebra; Casmir operators; algebraic Hamiltonian; potential surface; molecular dynamics; THEORETICAL CHARACTERIZATION; BASIS-SETS; DECOMPOSITION; MECHANISM; OXIDE;
D O I：
10.1134/S1990793122040133
中图分类号：
O64 [物理化学（理论化学）、化学物理学]; O56 [分子物理学、原子物理学];
学科分类号：
070203 ; 070304 ; 081704 ; 1406 ;
摘要：
We have applied time dependent Schrodinger equation on Lie algebra potential surface (LPES) representing the ground electronic potentials of the collinear HN2 reaction. The algebraic method especially Lie algebra used to generate the Surface and the contour plot of the reaction H + HN2 -> HN2 potential surface. The Lie surface generated reproduces more fine results for the life time. The structure is found to be metastable. The novel reaction dynamics are examined in femtosecond time scale
引用
收藏
页码：572 / 578
页数：7
相关论文
共 28 条
123