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 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.

scholarly journals Coupled wave-packets for non-adiabatic molecular dynamics: a generalization of Gaussian wave-packet dynamics to multiple potential energy surfaces

2016 ◽  
Vol 7 (8) ◽  
pp. 4905-4911 ◽  
Author(s):  
Alexander White ◽  
Sergei Tretiak ◽  
Dmitry Mozyrsky
Keyword(s):  
Molecular Dynamics ◽  
Potential Energy ◽  
Wave Packet ◽  
Potential Energy Surfaces ◽  
Wave Packets ◽  
New Method ◽  
Wave Packet Dynamics ◽  
Adiabatic Dynamics ◽  
Energy Surfaces ◽  
Coupled Wave

Coupled wave-packets for non-adiabatic dynamics is a new method for simulation of molecular dynamics on coupled potential energy surfaces, which efficiency and correctly accounts for decoherence and interferences effects.

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