Photo-induced desorption of NO from NiO(100): calculation of the four-dimensional potential energy surfaces and systematic wave packet studies

2006 ◽  
Vol 8 (13) ◽  
pp. 1584-1592 ◽  
Author(s):  
Imed Mehdaoui ◽  
Dominik Kröner ◽  
Mikhail Pykavy ◽  
H.-J. Freund ◽  
Thorsten Klüner
Keyword(s):  
Potential Energy ◽  
Wave Packet ◽  
Potential Energy Surfaces ◽  
Energy Surfaces

scholarly journals Nonadiabatic fragmentation of H2O+ and isotopomers. Wave packet propagation using ab initio wavefunctions

2018 ◽  
Vol 20 (45) ◽  
pp. 28511-28522 ◽  
Author(s):  
Jaime Suárez ◽  
L. Méndez ◽  
I. Rabadán
Keyword(s):  
Potential Energy ◽  
Wave Packet ◽  
Ab Initio ◽  
Potential Energy Surfaces ◽  
Wave Packets ◽  
Energy Surfaces

The nonadiabatic fragmentation of excited water cations (and isotopomers) is studied by propagating wave packets on ab initio potential energy surfaces.

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