Characterization of intermediates on the 1O2 + R2S potential energy surface. A high-level ab initio study

1998 ◽  
Vol 422 (1-3) ◽  
pp. 123-132 ◽  
Author(s):  
Christine Shangguan ◽  
Michael A. McAllister
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Energy Surface ◽  
Ab Initio Study ◽  
High Level

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

Inelastic vibrational dynamics of CS in collision with H2 using a full-dimensional potential energy surface

2018 ◽  
Vol 20 (45) ◽  
pp. 28425-28434 ◽  
Author(s):  
Benhui Yang ◽  
P. Zhang ◽  
C. Qu ◽  
P. C. Stancil ◽  
J. M. Bowman ◽  
...  
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Energy Surface ◽  
Invariant Polynomial ◽  
Polynomial Method ◽  
Vibrational Dynamics ◽  
Close Coupling ◽  
High Level

A six-dimensional potential energy surface for the CS–H2 system was computed using high-level ab initio theory and fitted using a hybrid invariant polynomial method. Quantum close-coupling scattering calculations have been carried out for rovibrational quenching transitions of CS induced by H2.

Ab initio study of the potential energy surface of the reaction of ethylene with nitronium ion

1993 ◽  
Vol 58 (25) ◽  
pp. 7074-7078 ◽  
Author(s):  
Fernando Bernardi ◽  
Michael A. Robb ◽  
Ivan Rossi ◽  
Alessandro Venturini
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Energy Surface ◽  
Ab Initio Study
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