scholarly journals Full dimensional potential energy surface and low temperature dynamics of the H2CO + OH → HCO + H2O reaction

2018 ◽  
Vol 20 (8) ◽  
pp. 5415-5426 ◽  
Author(s):  
Alexandre Zanchet ◽  
Pablo del Mazo ◽  
Alfredo Aguado ◽  
Octavio Roncero ◽  
Elena Jiménez ◽  
...  
Keyword(s):  
Low Temperature ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Long Range ◽  
Energy Surface ◽  
Saddle Points ◽  
Polyatomic Molecules ◽  
Long Range Interactions ◽  
Temperature Dynamics

A method is proposed to represent the potential energy surface of reactions involving polyatomic molecules, describing accurately long range interactions and saddle points, to describe low temperature collisions.

scholarly journals Low temperature reaction dynamics for CH3OH + OH collisions on a new full dimensional potential energy surface

2018 ◽  
Vol 20 (40) ◽  
pp. 25951-25958 ◽  
Author(s):  
Octavio Roncero ◽  
Alexandre Zanchet ◽  
Alfredo Aguado
Keyword(s):  
Low Temperature ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Low Temperatures ◽  
Organic Molecules ◽  
Energy Surface ◽  
Reaction Dynamics ◽  
Buffer Gas ◽  
Temperature Reaction ◽  
Formation Of Complexes

Is the rise of the rate constant measured in laval expansion experiments of OH with organic molecules at low temperatures due to the reaction between the reactants or due to the formation of complexes with the buffer gas?

Potential-energy surface-hopping algorithms for polyatomic molecules: theoretical study

1996 ◽  
Author(s):  
Boris A. Grishanin ◽  
Victor N. Zadkov ◽  
Valentin D. Vachev ◽  
John H. Frederick
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Theoretical Study ◽  
Polyatomic Molecules ◽  
Surface Hopping

Long-Range Complex in the HC$$_{3}$$N + CN Potential Energy Surface: Ab Initio Calculations and Intermolecular Potential

2021 ◽  
pp. 413-425
Author(s):  
Emília Valença Ferreira de Aragão ◽  
Luca Mancini ◽  
Noelia Faginas-Lago ◽  
Marzio Rosi ◽  
Nadia Balucani ◽  
...  
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Long Range ◽  
Energy Surface ◽  
Intermolecular Potential

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.

Sign in / Sign up

Export Citation Format

Share Document