scholarly journals Ab initio calculations of stationary points on the benzene–Ar and p-difluorobenzene–Ar potential energy surfaces: barriers to bound orbiting states

2004 ◽  
Vol 121 (10) ◽  
pp. 4635-4641 ◽  
Author(s):  
Rebecca J. Moulds ◽  
Mark A. Buntine ◽  
Warren D. Lawrance
Keyword(s):  
Potential Energy ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Potential Energy Surfaces ◽  
Stationary Points ◽  
Energy Surfaces

Intermolecular potential energy surfaces and spectra of Ne–HCN complex from ab initio calculations

2001 ◽  
Vol 114 (2) ◽  
pp. 764 ◽  
Author(s):  
Garold Murdachaew ◽  
Alston J. Misquitta ◽  
Robert Bukowski ◽  
Krzysztof Szalewicz
Keyword(s):  
Potential Energy ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Potential Energy Surfaces ◽  
Intermolecular Potential ◽  
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.

Potentialflächen angeregter Zustände von H3 / Potential-Energy Surfaces for Excited States of H3

1970 ◽  
Vol 25 (8-9) ◽  
pp. 1265-1269 ◽  
Author(s):  
E. Frenkel
Keyword(s):  
Potential Energy ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Excited States ◽  
Potential Energy Surfaces ◽  
Energy Surfaces

Abstract Ab-initio calculations for low-lying states of H3 in C2v and D∞h symmetry are reported. It is shown that the potential energy surfaces of some states dissociating to H2(X, 1Σg+) and H (n = 2) possess deep minima in D3h symmetry. The results are used to discuss recent experiments on the reaction of H2 with metastable H.

Sign in / Sign up

Export Citation Format

Share Document