The Prototype Ge−H Insertion Reaction of Germylene with Germane. Absolute Rate Constants, Temperature Dependence, RRKM Modeling and the Potential Energy Surface

1998 ◽  
Vol 120 (48) ◽  
pp. 12657-12665 ◽  
Author(s):  
Rosa Becerra ◽  
Sergei E. Boganov ◽  
Mikhail P. Egorov ◽  
Valery I. Faustov ◽  
Oleg M. Nefedov ◽  
...  
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Temperature Dependence ◽  
Rate Constants ◽  
Energy Surface ◽  
Insertion Reaction ◽  
Absolute Rate

EXPLORING THE ENERGY LANDSCAPE

2005 ◽  
Vol 19 (15n17) ◽  
pp. 2877-2885 ◽  
Author(s):  
DAVID J. WALES
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Rate Constants ◽  
Energy Surface ◽  
Energy Landscape ◽  
High Dimensional ◽  
Global Minima ◽  
Structure Dynamics ◽  
Recent Advances ◽  
Dimensional Object

Calculations of structure, dynamics and thermodynamics in molecular science all rely on the underlying potential energy surface (PES). Recent advances allow us to visualise this high-dimensional object in a compact fashion, locate global minima efficiently, and sample multistep pathways to obtain rate constants. These methods have been applied to a wide variety of systems, including clusters, glasses and biomolecules, and enable us to treat dynamics on the experimental timescale and beyond.

Computational study on the mechanisms and kinetics of the CH2CCl + O2 reaction

2020 ◽  
Vol 98 (8) ◽  
pp. 395-402
Author(s):  
Yunju Zhang ◽  
Bing He ◽  
Yuxi Sun
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Pressure Dependence ◽  
Rate Constants ◽  
Reaction Mechanisms ◽  
Energy Surface ◽  
Computational Study ◽  
Tddft Calculations ◽  
Temperature And Pressure ◽  
Kinetics Of

The potential energy surface for the CH2CCl + O2 reaction has been investigated by using the CCSD(T)/cc-pVTZ//B3LYP/6-311++G(d,p) method. Two type reaction mechanisms have been located. The H-abstraction of CH2CCl by O2 generates CHCCl + HO2 surmounting a 20.86 kcal/mol barrier. The addition between O2 and CH2CCl proceeds to an intermediate CH2CClO2 (IM1t and IM1c) without a barrier, which can further dissociate or isomerize to various products with the complicated processes. The temperature and pressure dependence rate constants for the CH2CCl + O2 reaction were computed by means of multi-channel RRKM-TST theory. Moreover, TDDFT calculations imply that IM1t, IM1c, IM2, IM4, IM5t, and IM5c will photolyze under the sunlight.

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