Non-adiabatic dynamics studies of the H(2S) + LiH(X1Σ+) reaction by time-dependent wave packet method

2020 ◽  
Vol 22 (31) ◽  
pp. 17587-17596
Author(s):  
Wentao Li ◽  
Jixiao Sun ◽  
Di He
Keyword(s):  
Potential Energy ◽  
Wave Packet ◽  
Potential Energy Surfaces ◽  
Adiabatic Potential ◽  
Time Dependent ◽  
Adiabatic Dynamics ◽  
Energy Surfaces

The two depletion channels of the H(2S) + LiH(X1Σ+) reaction are studied based on the adiabatic potential energy surfaces.

3D time-dependent wave-packet approach in hyperspherical coordinates for the H + O2 reaction on the CHIPR and DMBE IV potential energy surfaces

2018 ◽  
Vol 20 (1) ◽  
pp. 478-488 ◽  
Author(s):  
Sandip Ghosh ◽  
Rahul Sharma ◽  
Satrajit Adhikari ◽  
António J. C. Varandas
Keyword(s):  
Potential Energy ◽  
Wave Packet ◽  
Potential Energy Surfaces ◽  
Quantum Dynamics ◽  
Time Dependent ◽  
Hyperspherical Coordinates ◽  
Energy Surfaces

3D wavepacket quantum dynamics methodology ICS calculation of H + O2 reaction on the CHIPR and DMBE IV PESs by J-shifting scheme.

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.

scholarly journals Representation of coupled adiabatic potential energy surfaces using neural network based quasi-diabatic Hamiltonians: 1,2 2A′ states of LiFH

2019 ◽  
Vol 21 (26) ◽  
pp. 14205-14213 ◽  
Author(s):  
Yafu Guan ◽  
Dong H. Zhang ◽  
Hua Guo ◽  
David R. Yarkony
Keyword(s):  
Neural Network ◽  
Neural Networks ◽  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Adiabatic Potential ◽  
General Algorithm ◽  
Energy Surfaces

A general algorithm for determining diabatic representations from adiabatic energies, energy gradients and derivative couplings using neural networks is introduced.

Adiabatic potential energy surfaces of the vinoxy radical

2005 ◽  
Author(s):  
K. Piechowska ◽  
M.-C. Bacchus-Montabonel ◽  
Y. S. Tergiman ◽  
J. E. Sienkiewicz
Keyword(s):  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Adiabatic Potential ◽  
Energy Surfaces
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