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.

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.

Exact state-to-state quantum dynamics of the F+HD→HF(v′=2)+D reaction on model potential energy surfaces

2008 ◽  
Vol 129 (6) ◽  
pp. 064303 ◽  
Author(s):  
Dario De Fazio ◽  
Vincenzo Aquilanti ◽  
Simonetta Cavalli ◽  
Antonio Aguilar ◽  
Josep M. Lucas
Keyword(s):  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Quantum Dynamics ◽  
Model Potential ◽  
Energy Surfaces

CHEMICAL REACTIONS IN THE O(1D) + HCl SYSTEM III.

2002 ◽  
Vol 01 (02) ◽  
pp. 285-293 ◽  
Author(s):  
HIDEYUKI KAMISAKA ◽  
HIROKI NAKAMURA ◽  
SHINKOH NANBU ◽  
MUTSUMI AOYAGI ◽  
WENSHENG BIAN ◽  
...  
Keyword(s):  
Angular Momentum ◽  
Potential Energy ◽  
Chemical Reactions ◽  
Reaction Mechanisms ◽  
Potential Energy Surfaces ◽  
Quantum Dynamics ◽  
Total Angular Momentum ◽  
Nonadiabatic Transitions ◽  
Angular Momentum Quantum Number ◽  
Energy Surfaces

Using the accurate global potential energy surfaces for the 11A′′ and 21A′ states reported in the previous sister Paper I, detailed quantum dynamics calculations are performed for these adiabatic surfaces separately for J = 0 (J: total angular momentum quantum number). In addition to the significant overall contributions of these states to the title reactions reported in the second Paper II of this series, quantum dynamics on these excited potential energy surfaces (PES) are clarified in terms of the PES topographies, which are quite different from that of the ground PES. The reaction mechanisms are found to be strongly selective and nicely explained as vibrationally nonadiabatic transitions in the vicinity of potential ridge.

Sign in / Sign up

Export Citation Format

Share Document