scholarly journals Phase Space Analysis of the Nonexistence of Dynamical Matching in a Stretched Caldera Potential Energy Surface

2019 ◽  
Vol 29 (04) ◽  
pp. 1950057 ◽  
Author(s):  
Matthaios Katsanikas ◽  
Stephen Wiggins
Keyword(s):  
Phase Space ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Critical Value ◽  
Space Structure ◽  
Space Structures ◽  
Two Dimensional ◽  
Phase Space Structure ◽  
Parametrized Family

In this paper, we continue our studies of the two-dimensional caldera potential energy surface in a parametrized family that allows for a study of the effect of symmetry on the phase space structures that govern how trajectories enter, cross, and exit the region of the caldera. As a particular form of trajectory crossing, we are able to determine the effect of symmetry and phase space structure on dynamical matching. We show that there is a critical value of the symmetry parameter which controls the phase space structures responsible for the manner of crossing, interacting with the central region (including trapping in this region) and exiting the caldera. We provide an explanation for the existence of this critical value in terms of the behavior of the Hénon stability parameter for the associated periodic orbits.

scholarly journals On the 3D → 2D Isomerization of Hexaborane(12)

Chemistry ◽  
2021 ◽  
Vol 3 (1) ◽  
pp. 28-38
Author(s):  
Josep M. Oliva-Enrich ◽  
Ibon Alkorta ◽  
José Elguero ◽  
Maxime Ferrer ◽  
José I. Burgos
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Transition States ◽  
Three Dimensional ◽  
Reaction Coordinate ◽  
Intrinsic Reaction Coordinate ◽  
Limiting Factor ◽  
Two Dimensional ◽  
Axis Of Rotation

By following the intrinsic reaction coordinate connecting transition states with energy minima on the potential energy surface, we have determined the reaction steps connecting three-dimensional hexaborane(12) with unknown planar two-dimensional hexaborane(12). In an effort to predict the potential synthesis of finite planar borane molecules, we found that the reaction limiting factor stems from the breaking of the central boron-boron bond perpendicular to the C2 axis of rotation in three-dimensional hexaborane(12).

scholarly journals Universal description of potential energy surface of interlayer interaction in two-dimensional materials by first spatial Fourier harmonics

2020 ◽  
Vol 102 (4) ◽  
Author(s):  
Alexander V. Lebedev ◽  
Irina V. Lebedeva ◽  
Andrey M. Popov ◽  
Andrey A. Knizhnik ◽  
Nikolai A. Poklonski ◽  
...  
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Two Dimensional ◽  
Interlayer Interaction ◽  
Two Dimensional Materials ◽  
Fourier Harmonics

scholarly journals Dissociation of H2on Cu(100): Dynamics on a new two‐dimensional potential energy surface

1995 ◽  
Vol 102 (9) ◽  
pp. 3873-3883 ◽  
Author(s):  
G. Wiesenekker ◽  
G. J. Kroes ◽  
E. J. Baerends ◽  
R. C. Mowrey
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Two Dimensional
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