Application of valence-bond techniques to the study of weakly bound complexes. The potential energy surface of the Ne–CH4system

2007 ◽  
Vol 9 (20) ◽  
pp. 2457-2469 ◽  
Author(s):  
F. Cargnoni ◽  
M. Mella ◽  
M. Raimondi
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Valence Bond ◽  
Weakly Bound ◽  
Weakly Bound Complexes

The hydrogen abstraction reaction H + C2H6 → H2(v,j) + C2H5. Part I. A full-dimensional analytical potential energy surface based on ab initio calculations

2019 ◽  
Vol 21 (24) ◽  
pp. 13347-13355 ◽  
Author(s):  
Joaquin Espinosa-Garcia ◽  
Moises Garcia-Chamorro ◽  
Jose C. Corchado
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Hydrogen Abstraction ◽  
Level Structure ◽  
Valence Bond ◽  
Abstraction Reaction ◽  
Analytical Potential ◽  
High Level ◽  
Hydrogen Abstraction Reaction

Using as input data high-level structure electronic calculations, a new full-dimensional analytical potential energy surface (PES), named PES-2018, was developed for the title reaction, which is a valence bond/molecular mechanics based surface that depends on a set of adjustable parameters.

A valence-bond potential-energy surface for silylene dissociation

1985 ◽  
Vol 89 (8) ◽  
pp. 1428-1432 ◽  
Author(s):  
R. Viswanathan ◽  
D. L. Thompson ◽  
L. M. Raff
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Valence Bond

Rotational spectrum, potential energy surface, and bound states of the weakly bound complex He–N[sub 2]O

2004 ◽  
Vol 121 (24) ◽  
pp. 12308 ◽  
Author(s):  
XiaoGeng Song ◽  
Yunjie Xu ◽  
Pierre-Nicholas Roy ◽  
Wolfgang Jäger
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Bound States ◽  
Energy Surface ◽  
Rotational Spectrum ◽  
Weakly Bound
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