Potential energy surface for H2O(3A″) from accurateab initiodata with inclusion of long-range interactions

2004 ◽  
Vol 121 (18) ◽  
pp. 8861-8868 ◽  
Author(s):  
João Brandão ◽  
César Mogo ◽  
Bruno C. Silva
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Long Range ◽  
Energy Surface ◽  
Long Range Interactions

scholarly journals Full dimensional potential energy surface and low temperature dynamics of the H2CO + OH → HCO + H2O reaction

2018 ◽  
Vol 20 (8) ◽  
pp. 5415-5426 ◽  
Author(s):  
Alexandre Zanchet ◽  
Pablo del Mazo ◽  
Alfredo Aguado ◽  
Octavio Roncero ◽  
Elena Jiménez ◽  
...  
Keyword(s):  
Low Temperature ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Long Range ◽  
Energy Surface ◽  
Saddle Points ◽  
Polyatomic Molecules ◽  
Long Range Interactions ◽  
Temperature Dynamics

A method is proposed to represent the potential energy surface of reactions involving polyatomic molecules, describing accurately long range interactions and saddle points, to describe low temperature collisions.

Long-Range Complex in the HC$$_{3}$$N + CN Potential Energy Surface: Ab Initio Calculations and Intermolecular Potential

2021 ◽  
pp. 413-425
Author(s):  
Emília Valença Ferreira de Aragão ◽  
Luca Mancini ◽  
Noelia Faginas-Lago ◽  
Marzio Rosi ◽  
Nadia Balucani ◽  
...  
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Long Range ◽  
Energy Surface ◽  
Intermolecular Potential
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