D. G. Truhlar (Ed.): Potential Energy Surfaces and Dynamics Calculations for Chemical Reactions and Molecular Energy Transfer. Plenum Press, New York, London 1981. 866 Seiten, Preis: $ 85.-.

1982 ◽  
Vol 86 (2) ◽  
pp. 182-182
Author(s):  
J. Brickmann
Keyword(s):  
New York ◽  
Energy Transfer ◽  
Potential Energy ◽  
Chemical Reactions ◽  
Potential Energy Surfaces ◽  
Energy Surfaces

More complex systems

2003 ◽  
Keyword(s):  
Energy Transfer ◽  
Potential Energy ◽  
Complex Systems ◽  
Chemical Reactions ◽  
Potential Energy Surfaces ◽  
Electronic States ◽  
Polyatomic Molecules ◽  
Polyatomic Systems ◽  
Energy Surfaces ◽  
Semi Empirical

By more complex systems we mean systems containing on the order of hundreds or thousands of atoms, or molecules with less atoms but with “complicated” motions, the latter being the case when considering collisions between polyatomic molecules. In the present chapter we deal with quantum-classical methods for treating energy transfer in collisions involving polyatomic molecules, molecule surface scattering, reactions in polyatomic systems and solution. We will assume that it is possible to construct realistical potential energy surfaces for the systems. Obviously, these surfaces will be of empirical or semi-empirical nature. In some of the methods, as for instance the reaction path method, one tries to minimize the information needed on potential energy surfaces. Chemical reactions and energy transfer processes in the gas phase are often studied using just a single adiabatic Born-Oppenheimer potential energy surface. However non-adiabatic effects, that is, coupling between different electronic states, is an important aspect in chemistry. If the coupling between the various electronic states can be neglected, the “electronic” effect reduces to that of a statistical degeneracy factor ge [180].

Potential Energy Surfaces of Chemical Reactions

1983 ◽  
pp. 221-241 ◽  
Author(s):  
K. Morokuma ◽  
S. Kato ◽  
K. Kitaura ◽  
S. Obara ◽  
K. Ohta ◽  
...  
Keyword(s):  
Potential Energy ◽  
Chemical Reactions ◽  
Potential Energy Surfaces ◽  
Energy Surfaces

Potential Energy Surfaces for Metal-Assisted Chemical Reactions

2011 ◽  
Author(s):  
Tiziana Marino ◽  
Maria del Carmen Michelini ◽  
Nino Russo ◽  
Emilia Sicilia ◽  
Marirosa Toscano
Keyword(s):  
Potential Energy ◽  
Chemical Reactions ◽  
Potential Energy Surfaces ◽  
Energy Surfaces
Sign in / Sign up

Export Citation Format

Share Document