Quantum mechanical studies on the singlet and triplet potential energy surface of the reactions CF3O2 + I, CF3O + OI and CF3 + OIO

2017 ◽  
Vol 116 (2) ◽  
pp. 212-221
Author(s):  
Evangelos Drougas
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Quantum Mechanical ◽  
Mechanical Studies

Quantum mechanical studies on the potential energy surface of the reactions 3NCN/3CNN+NO, 1NNO+CN and 2N3+CO

2005 ◽  
Vol 722 (1-3) ◽  
pp. 139-146 ◽  
Author(s):  
Zhi-Gang Wei ◽  
Qian-Shu Li ◽  
Shao-Wen Zhang ◽  
Yan-Bo Sun ◽  
Chia-Chung Sun
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Quantum Mechanical ◽  
Mechanical Studies

The search for stationary points on a quantum mechanical/molecular mechanical potential-energy surface

2002 ◽  
Vol 107 (3) ◽  
pp. 147-153 ◽  
Author(s):  
Xavier Prat-Resina ◽  
Mireia Garcia-Viloca ◽  
Gerald Monard ◽  
Angels González-Lafont ◽  
José M. Lluch ◽  
...  
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Stationary Points ◽  
Quantum Mechanical

Quantum-Mechanical Study of the Collision Dynamics of O2(3Σg−) + O2(3Σg−) on a New ab Initio Potential Energy Surface†

2009 ◽  
Vol 113 (52) ◽  
pp. 14952-14960 ◽  
Author(s):  
Jesús Pérez-Ríos ◽  
Massimiliano Bartolomei ◽  
José Campos-Martínez ◽  
Marta I. Hernández ◽  
Ramón Hernández-Lamoneda
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Energy Surface ◽  
Quantum Mechanical ◽  
Collision Dynamics ◽  
Mechanical Study ◽  
Quantum Mechanical Study

A more accurate potential energy surface and quantum mechanical cross section calculations for the F+ H2 reaction

1993 ◽  
Vol 213 (1-2) ◽  
pp. 10-16 ◽  
Author(s):  
Steven L. Mielke ◽  
Gillian C. Lynch ◽  
Donald G. Truhlar ◽  
David W. Schwenke
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Cross Section ◽  
Energy Surface ◽  
Quantum Mechanical
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