Difficulties and Virtues in Assessing the Potential Energy Surfaces of Carbon Clusters via DMBE Theory: Stationary Points of Cκ (κ = 2–10) at the Focal Point

2019 ◽  
Vol 123 (14) ◽  
pp. 3121-3130 ◽  
Author(s):  
C. M. R. Rocha ◽  
Jing Li ◽  
A. J. C. Varandas
Keyword(s):  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Focal Point ◽  
Stationary Points ◽  
Carbon Clusters ◽  
Energy Surfaces

Stationary points on the potential energy surfaces of (C2H2)2, (C2H2)3, and (C2H4)2

1988 ◽  
Vol 88 (6) ◽  
pp. 3811-3816 ◽  
Author(s):  
Ian L. Alberts ◽  
Timothy W. Rowlands ◽  
Nicholas C. Handy
Keyword(s):  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Stationary Points ◽  
Energy Surfaces

scholarly journals Benchmark ab initio and dynamical characterization of the stationary points of reactive atom + alkane and SN2 potential energy surfaces

2020 ◽  
Vol 22 (8) ◽  
pp. 4298-4312 ◽  
Author(s):  
Gábor Czakó ◽  
Tibor Győri ◽  
Balázs Olasz ◽  
Dóra Papp ◽  
István Szabó ◽  
...  
Keyword(s):  
Potential Energy ◽  
Ab Initio ◽  
Potential Energy Surfaces ◽  
Stationary Points ◽  
Ion Molecule Reactions ◽  
Energy Surfaces ◽  
Reactive Atom

We review composite ab initio and dynamical methods and their applications to characterize stationary points of atom/ion + molecule reactions.

scholarly journals Detailed benchmark ab initio mapping of the potential energy surfaces of the X + C2H6 [X = F, Cl, Br, I] reactions

2019 ◽  
Vol 21 (1) ◽  
pp. 396-408 ◽  
Author(s):  
Dóra Papp ◽  
Balázs Gruber ◽  
Gábor Czakó
Keyword(s):  
Potential Energy ◽  
Ab Initio ◽  
Potential Energy Surfaces ◽  
Halogen Atom ◽  
Stationary Points ◽  
Energy Surfaces

We provide benchmark relative energies for the stationary points of three different channels of the halogen atom + ethane reactions.

THEORETICAL INVESTIGATION ON THE INSERTION REACTIONS OF THE GERMYLENOIDH2GeLiFWITHRH(R=Cl,SH,PH2)

2013 ◽  
Vol 12 (03) ◽  
pp. 1350003 ◽  
Author(s):  
BING-FEI YAN ◽  
WEN-ZUO LI ◽  
YU-WEI PEI ◽  
QING-ZHONG LI ◽  
JIAN-BO CHENG
Keyword(s):  
Potential Energy ◽  
Gas Phase ◽  
Potential Energy Surfaces ◽  
Stationary Points ◽  
Insertion Reaction ◽  
Insertion Reactions ◽  
Reaction Energies ◽  
Energy Surfaces ◽  
First Time ◽  
Calculated Potential Energy

The insertion reactions of the germylenoid H2GeLiF with RH (R = Cl, SH , PH2) were studied for the first time by using the DFT B3LYP and QCISD methods. The geometries of the stationary points on the potential energy surfaces of the reactions were optimized at the B3LYP/6-311+G (d,p) level of theory. The calculated results indicated that the mechanisms of the insertion reactions of H2GeLiF with HCl , H2S , and PH3are identical to each other. The QCISD/6-311++G(d,p)//B3LYP/6-311+G(d,p) calculated potential energy barriers of the three reactions are 81.80, 123.39 and 205.56 kJ/mol, and the reaction energies for the three reactions are -58.74, -33.51 and -13.35 kJ/mol, respectively. Under the same situation, the insertion reactions should occur easily in the following order H–Cl > H–SH > H–PH2. The insertion reaction in THF solution is easier than in gas phase.

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