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

STATE-TO-STATE QUANTUM WAVE PACKET DYNAMICS OF THE LiH + H REACTION ON TWO AB INITIO POTENTIAL ENERGY SURFACES

2014 ◽  
Vol 784 (1) ◽  
pp. 55 ◽  
Author(s):  
S. Gómez-Carrasco ◽  
L. González-Sánchez ◽  
N. Bulut ◽  
O. Roncero ◽  
L. Bañares ◽  
...  
Keyword(s):  
Potential Energy ◽  
Wave Packet ◽  
Ab Initio ◽  
Potential Energy Surfaces ◽  
Wave Packet Dynamics ◽  
Quantum Wave ◽  
Energy Surfaces

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.

Coupled ab initio potential energy surfaces for the two lowest 2A′ electronic states of the C2H molecule

2000 ◽  
Vol 98 (23) ◽  
pp. 1925-1938 ◽  
Author(s):  
M. BOGGIO-PASQUA ◽  
A. I. VORONIN ◽  
PH. HALVICK ◽  
J.-C. RAYEZ ◽  
A. J. C. VARANDAS
Keyword(s):  
Potential Energy ◽  
Ab Initio ◽  
Potential Energy Surfaces ◽  
Electronic States ◽  
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.

Sign in / Sign up

Export Citation Format

Share Document