Molecular point symmetry and the phase of the electronic wave function: Tools for the prediction of critical points of potential energy surfaces

1990 ◽  
Vol 38 (5) ◽  
pp. 699-711 ◽  
Author(s):  
Paul G. Mezey
Keyword(s):  
Wave Function ◽  
Potential Energy ◽  
Critical Points ◽  
Potential Energy Surfaces ◽  
Point Symmetry ◽  
Electronic Wave ◽  
Electronic Wave Function ◽  
Energy Surfaces

scholarly journals Nonadiabatic dynamics in multidimensional complex potential energy surfaces

2020 ◽  
Vol 11 (36) ◽  
pp. 9827-9835 ◽  
Author(s):  
Fábris Kossoski ◽  
Mario Barbatti
Keyword(s):  
Wave Function ◽  
Potential Energy ◽  
Complex Potential ◽  
Potential Energy Surfaces ◽  
Nonadiabatic Dynamics ◽  
Continuous Development ◽  
Surface Hopping ◽  
Multidimensional Complex ◽  
Function Norm ◽  
Energy Surfaces

Despite the continuous development of methods for describing nonadiabatic dynamics, there is a lack of multidimensional approaches for processes where the wave function norm is not conserved. A new surface hopping variant closes this knowledge gap.

Searching critical points of fitted potential energy surfaces

1996 ◽  
Vol 371 ◽  
pp. 85-90 ◽  
Author(s):  
Jaime Fernández Rico ◽  
Alfredo Aguado ◽  
Miguel Paniagua
Keyword(s):  
Potential Energy ◽  
Critical Points ◽  
Potential Energy Surfaces ◽  
Energy Surfaces

The intersection of potential energy surfaces in polyatomic molecules

1975 ◽  
Vol 344 (1637) ◽  
pp. 147-156 ◽  
Keyword(s):  
Wave Function ◽  
Potential Energy ◽  
Electronic State ◽  
Configuration Space ◽  
Potential Energy Surfaces ◽  
Polyatomic Molecules ◽  
The State ◽  
State Changes ◽  
Energy Surfaces ◽  
Recent Claim

It is proved that if the wave function of a given electronic state changes sign when transported adiabatically round a loop in nuclear configuration space, then the state must become degenerate with another one at some point within the loop. I t is further shown that this condition is satisfied by certain unsymmetrical triatomic systems, thereby disposing of a recent claim that the non-crossing rule for diatomic molecules applies also to polyatomic molecules.

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