Potential Energy Surfaces for Water Interacting with Diatomic Heteronuclear Molecules: H2O – HF as a case study

2021 ◽  
pp. 138692
Author(s):  
Concetta Caglioti ◽  
Federico Palazzetti
Keyword(s):  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Energy Surfaces ◽  
Heteronuclear Molecules

Towards efficient refinement of molecular potential energy surfaces: Ammonia as a case study

2011 ◽  
Vol 268 (1-2) ◽  
pp. 123-129 ◽  
Author(s):  
Sergei N. Yurchenko ◽  
Robert J. Barber ◽  
Jonathan Tennyson ◽  
Walter Thiel ◽  
Per Jensen
Keyword(s):  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Molecular Potential ◽  
Molecular Potential Energy ◽  
Energy Surfaces

The Diatomics-in-Molecules Method as a Means for Predicting Potential-Energy-Surface Topolology.A Case Study for the Reaction of C+ with O2

1998 ◽  
Vol 63 (9) ◽  
pp. 1329-1342
Author(s):  
Rudolf Polák
Keyword(s):  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Energy Surface ◽  
Energy Correlation ◽  
Potential Wells ◽  
Channel Effects ◽  
Atomic States ◽  
Energy Surfaces ◽  
Mechanism Of The Reaction

Energy correlation diagrams constructed by means of a Diatomics-in-molecules model, based on the minimum basis of atomic states, indicate some unexpected features of the potential energy surfaces governing the C+ + O2 reaction. Confirmation of the early down-hill character of doublet surfaces and the presence of potential wells in C2v configurations could rise new aspects of the dynamics and mechanism of the reaction, because it is believed that entrance channel effects are very important in this reaction.

The use of neural networks for fitting potential energy surfaces: A comparative case study for theH+3 molecule

2003 ◽  
Vol 95 (3) ◽  
pp. 281-288 ◽  
Author(s):  
T. M. Rocha Filho ◽  
Z. T. Oliveira ◽  
L. A. C. Malbouisson ◽  
R. Gargano ◽  
J. J. Soares Neto
Keyword(s):  
Neural Networks ◽  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Comparative Case Study ◽  
Energy Surfaces

A LAGROBO Multiproperty Fit to Four-Atom Potential Energy Surfaces:  The OH + HCl Case Study†

2003 ◽  
Vol 107 (37) ◽  
pp. 7248-7257 ◽  
Author(s):  
Ernesto Garcia ◽  
Aurelio Rodriguez ◽  
M. Luz Hernández ◽  
Antonio Laganà
Keyword(s):  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Energy Surfaces ◽  
Atom Potential
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