The potential energy surface for the F+H2 reaction as a function of bond angle in the saddle point vicinity

1986 ◽  
Vol 84 (10) ◽  
pp. 5706-5710 ◽  
Author(s):  
David W. Schwenke ◽  
Rozeanne Steckler ◽  
Franklin B. Brown ◽  
Donald G. Truhlar
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Saddle Point ◽  
Energy Surface ◽  
Bond Angle

scholarly journals Rate constant calculations of the GeH4 + OH/OD → GeH3 + H2O/HOD reactions using an ab initio based full-dimensional potential energy surface

2016 ◽  
Vol 18 (25) ◽  
pp. 16941-16949 ◽  
Author(s):  
J. Espinosa-Garcia ◽  
C. Rangel ◽  
J. C. Corchado
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Saddle Point ◽  
Ab Initio ◽  
Rate Constant ◽  
Energy Surface ◽  
Entry And Exit ◽  
Analytical Potential

2D representation of the analytical potential energy surface. The saddle point and the complexes in the entry and exit channels are included.

A Review of Recent Phase Transition Simulation Methods: Saddle Point Search

2008 ◽  
Author(s):  
Devendra Alhat ◽  
Vernet Lasrado ◽  
Yan Wang
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Saddle Point ◽  
Energy Surface ◽  
Kinetic Monte Carlo ◽  
Saddle Points ◽  
Transition Process ◽  
Point Search ◽  
Recent Phase ◽  
First Order Phase

A review of saddle point search methods on a potential energy surface is presented in this paper. Finding saddle points on a complex potential energy surface is the major challenge in modeling and simulating the kinetics of first-order phase transitions. Once the saddle points have been identified and the activation energy for the transition is known, one can apply the kinetic Monte Carlo method to simulate the transition process. We consider some factors while reviewing the methods, such as whether the solution is global, the knowledge of the Hessian during the search, the capability to locate multiple saddle points and higher order saddle points, the kind of approximations used for potential energy surface, if any; and the convergence of the methods.

Potential Energy Surface of Group 11 Trimers (Cu, Ag, Au): Bond Angle Isomerism in Au3

2019 ◽  
Vol 123 (6) ◽  
pp. 1198-1207 ◽  
Author(s):  
Rudradatt R. Persaud ◽  
Mingyang Chen ◽  
Kirk A. Peterson ◽  
David A. Dixon
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Bond Angle

How flexible is the water molecule structure? Analysis of crystal structures and the potential energy surface

2020 ◽  
Vol 22 (7) ◽  
pp. 4138-4143 ◽  
Author(s):  
Milan R. Milovanović ◽  
Jelena M. Živković ◽  
Dragan B. Ninković ◽  
Ivana M. Stanković ◽  
Snežana D. Zarić
Keyword(s):  
Water Molecule ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Structure Analysis ◽  
Energy Surface ◽  
Bond Angle ◽  
Low Cost ◽  
Wide Range ◽  
High Level

High level ab initio calculations predicted a possibility for energetically low-cost (±1 kcal mol−1) change of the bond angle and bond lengths in wide range,from 96.4° to 112.8° and from 0.930 Å to 0.989 Å, respectively.

Estimation of higher‐order correlation effects on the potential energy surface for the F+H2 reaction in the saddle point vicinity

1987 ◽  
Vol 86 (4) ◽  
pp. 2443-2444 ◽  
Author(s):  
David W. Schwenke ◽  
Rozeanne Steckler ◽  
Franklin B. Brown ◽  
Donald G. Truhlar
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Saddle Point ◽  
Energy Surface ◽  
Higher Order ◽  
Correlation Effects
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