Potential energy barriers for dissociative attachment to HF.HF and HCl.HCl: Ab initio study

2003 ◽  
Vol 95 (6) ◽  
pp. 683-696 ◽  
Author(s):  
A. Rauk ◽  
D. A. Armstrong
Keyword(s):  
Potential Energy ◽  
Ab Initio ◽  
Ab Initio Study ◽  
Dissociative Attachment ◽  
Energy Barriers

Electron Affinity of Hydrogen Peroxide and the [H2,O2]•-Potential Energy Surface. A Comparative DFT and ab Initio Study

1996 ◽  
Vol 100 (1) ◽  
pp. 100-110 ◽  
Author(s):  
Jan Hrušák ◽  
Heike Friedrichs ◽  
Helmut Schwarz ◽  
Holy Razafinjanahary ◽  
Henry Chermette
Keyword(s):  
Hydrogen Peroxide ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Electron Affinity ◽  
Energy Surface ◽  
Ab Initio Study

An ab initio study of the potential energy surface of methylamine dimer

2002 ◽  
Vol 586 (1-3) ◽  
pp. 225-234 ◽  
Author(s):  
Enrique M Cabaleiro-Lago ◽  
Jesús Rodrı́guez-Otero
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Energy Surface ◽  
Ab Initio Study

Ab Initio Study of the Potential Energy Surfaces for the Reaction C + CH → C2+ H

1998 ◽  
Vol 102 (11) ◽  
pp. 2009-2015 ◽  
Author(s):  
M. Boggio-Pasqua ◽  
Ph. Halvick ◽  
M.-T. Rayez ◽  
J.-C. Rayez ◽  
J.-M. Robbe
Keyword(s):  
Potential Energy ◽  
Ab Initio ◽  
Potential Energy Surfaces ◽  
Ab Initio Study ◽  
Energy Surfaces

scholarly journals Hydrogen diffusion out of ruthenium—an ab initio study of the role of adsorbates

2020 ◽  
Vol 22 (15) ◽  
pp. 7935-7941
Author(s):  
Chidozie Onwudinanti ◽  
Geert Brocks ◽  
Vianney Koelman ◽  
Thomas Morgan ◽  
Shuxia Tao
Keyword(s):  
Ab Initio ◽  
Hydrogen Diffusion ◽  
Ab Initio Study ◽  
Energy Barriers ◽  
Near Surface

The energy barriers to hydrogen diffusion from near-surface interstitial sites in ruthenium are determined by the presence of adsorbates.

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