A new class of reaction path based potential energy surfaces enabling accurate black box chemical rate constant calculations

2019 ◽  
Vol 150 (15) ◽  
pp. 154105
Author(s):  
Julien Steffen
Keyword(s):  
Potential Energy ◽  
Rate Constant ◽  
Potential Energy Surfaces ◽  
Reaction Path ◽  
Black Box ◽  
New Class ◽  
Energy Surfaces ◽  
Chemical Rate

Potential energy surfaces for polyatomic reactions by interpolation with reaction path weight: CH2OH+→CHO++H2 reaction

1997 ◽  
Vol 106 (3) ◽  
pp. 1003-1012 ◽  
Author(s):  
Young Min Rhee ◽  
Tae Geol Lee ◽  
Seung C. Park ◽  
Myung Soo Kim
Keyword(s):  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Reaction Path ◽  
Energy Surfaces

scholarly journals Exploring Multiple Potential Energy Surfaces: Photochemistry of Small Carbonyl Compounds

2012 ◽  
Vol 2012 ◽  
pp. 1-13 ◽  
Author(s):  
Satoshi Maeda ◽  
Koichi Ohno ◽  
Keiji Morokuma
Keyword(s):  
Potential Energy ◽  
Carbonyl Compounds ◽  
Potential Energy Surfaces ◽  
Reaction Path ◽  
Photochemical Reactions ◽  
Reaction Route ◽  
Path Search ◽  
Global Reaction ◽  
Energy Surfaces ◽  
Critical Regions

In theoretical studies of chemical reactions involving multiple potential energy surfaces (PESs) such as photochemical reactions, seams of intersection among the PESs often complicate the analysis. In this paper, we review our recipe for exploring multiple PESs by using an automated reaction path search method which has previously been applied to single PESs. Although any such methods for single PESs can be employed in the recipe, the global reaction route mapping (GRRM) method was employed in this study. By combining GRRM with the proposed recipe, all critical regions, that is, transition states, conical intersections, intersection seams, and local minima, associated with multiple PESs, can be explored automatically. As illustrative examples, applications to photochemistry of formaldehyde and acetone are described. In these examples as well as in recent applications to other systems, the present approach led to discovery of many unexpected nonadiabatic pathways, by which some complicated experimental data have been explained very clearly.

Progress towards machine learning reaction rate constants

2021 ◽  
Author(s):  
Evan Komp ◽  
Nida Janulaitis ◽  
Stephanie Valleau
Keyword(s):  
Machine Learning ◽  
Potential Energy ◽  
Rate Constant ◽  
Rate Constants ◽  
Potential Energy Surfaces ◽  
Reaction Rate ◽  
Reaction Rate Constant ◽  
Reaction Rate Constants ◽  
The Cost ◽  
Energy Surfaces

Quantum and classical reaction rate constant calculations come at the cost of exploring potential energy surfaces. Due to the “curse of dimensionality”, their evaluation quickly becomes unfeasible as the system...

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