Coupled 3D Time-Dependent Wave-Packet Approach in Hyperspherical Coordinates: Application to the Adiabatic Singlet-State(11A′) D+ + H2 Reaction

2014 ◽  
Vol 118 (26) ◽  
pp. 4837-4850 ◽  
Author(s):  
Tapas Sahoo ◽  
Sandip Ghosh ◽  
Satrajit Adhikari ◽  
Rahul Sharma ◽  
António J. C. Varandas
Keyword(s):  
Wave Packet ◽  
Singlet State ◽  
Time Dependent ◽  
Hyperspherical Coordinates

Correction to “Coupled 3D Time-Dependent Wave-Packet Approach in Hyperspherical Coordinates: Application to the Adiabatic Singlet-State (11A′) D+ + H2 Reaction”

2014 ◽  
Vol 118 (33) ◽  
pp. 6740-6740
Author(s):  
Tapas Sahoo ◽  
Sandip Ghosh ◽  
Satrajit Adhikari ◽  
Rahul Sharma ◽  
António J. C. Varandas
Keyword(s):  
Wave Packet ◽  
Singlet State ◽  
Time Dependent ◽  
Hyperspherical Coordinates

Low-temperature D+ + H2 reaction: A time-dependent coupled wave-packet study in hyperspherical coordinates

2015 ◽  
Vol 142 (2) ◽  
pp. 024304 ◽  
Author(s):  
Tapas Sahoo ◽  
Sandip Ghosh ◽  
Satrajit Adhikari ◽  
Rahul Sharma ◽  
António J. C. Varandas
Keyword(s):  
Low Temperature ◽  
Wave Packet ◽  
Time Dependent ◽  
Hyperspherical Coordinates ◽  
Coupled Wave

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.

Dynamical calculations of O(3P) + OH(2Π) reaction on the CHIPR potential energy surface using the fully coupled time-dependent wave-packet approach in hyperspherical coordinates

2021 ◽  
Author(s):  
Sandip Ghosh ◽  
Rahul Sharma ◽  
Satrajit Adhikari ◽  
António J. C. Varandas
Keyword(s):  
Potential Energy ◽  
Wave Packet ◽  
Potential Energy Surface ◽  
Rate Constant ◽  
Energy Surface ◽  
Time Dependent ◽  
Experimental Measurements ◽  
Hyperspherical Coordinates ◽  
Reversible Process ◽  
Fully Coupled

Using the rate constant obtained by fully coupled 3D time-dependent wavepacket method for forward and backward reactions, we calculate Keq(T) for the reversible process [H + O2 ⇌ O + OH] and compare with experimental measurements.

Fully coupled (J > 0) time-dependent wave-packet calculations using hyperspherical coordinates for the H + O2 reaction on the CHIPR potential energy surface

2019 ◽  
Vol 21 (36) ◽  
pp. 20166-20176 ◽  
Author(s):  
Sandip Ghosh ◽  
Rahul Sharma ◽  
Satrajit Adhikari ◽  
António J. C. Varandas
Keyword(s):  
Potential Energy ◽  
Wave Packet ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Time Dependent ◽  
Hyperspherical Coordinates ◽  
Fully Coupled

ICS calculation by time dependent wavepacket approach for H + O2 reaction using non-zero J values.

Time-dependent wave-packet approach to the quantum transport of carbon nanotubes with vacancies

2007 ◽  
Vol 601 (22) ◽  
pp. 5266-5269 ◽  
Author(s):  
Hiroyuki Ishii ◽  
Nobuhiko Kobayashi ◽  
Kenji Hirose
Keyword(s):  
Carbon Nanotubes ◽  
Wave Packet ◽  
Quantum Transport ◽  
Time Dependent
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