scholarly journals Photodesorption of water from rutile(110): ab initio calculation of five-dimensional potential energy surfaces of ground and excited electronic states and wave packet studies

2015 ◽  
Vol 17 (1) ◽  
pp. 268-275 ◽  
Author(s):  
Jan Mitschker ◽  
Thorsten Klüner
Keyword(s):  
Potential Energy ◽  
Wave Packet ◽  
Ab Initio ◽  
Excited States ◽  
Ab Initio Calculation ◽  
Potential Energy Surfaces ◽  
Electronic States ◽  
Excited Electronic States ◽  
Quantum Dynamical ◽  
Energy Surfaces

Based on five-dimensional potential energy surfaces for ground and excited states, quantum dynamical studies on the water–rutile system are performed.

Nonadiabatic wave packet dynamics on the coupled / electronic states of NO2 based on new ab initio potential energy surfaces

2000 ◽  
Vol 259 (2-3) ◽  
pp. 211-226 ◽  
Author(s):  
S. Mahapatra ◽  
H. Köppel ◽  
L.S. Cederbaum ◽  
P. Stampfuß ◽  
W. Wenzel
Keyword(s):  
Potential Energy ◽  
Wave Packet ◽  
Ab Initio ◽  
Potential Energy Surfaces ◽  
Electronic States ◽  
Wave Packet Dynamics ◽  
Energy Surfaces

Spectroscopic investigations and potential energy surfaces of the ground and excited electronic states of 1,3-benzodioxan

2009 ◽  
Vol 131 (4) ◽  
pp. 044302 ◽  
Author(s):  
Kathleen McCann ◽  
Martin Wagner ◽  
Aaron Guerra ◽  
Paul Coronado ◽  
J. R. Villarreal ◽  
...  
Keyword(s):  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Electronic States ◽  
Excited Electronic States ◽  
Spectroscopic Investigations ◽  
Energy Surfaces
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