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.

Modified potential energy surface and time-dependent wave packet dynamics study for Cl+CH4→HCl+CH3 reaction

2008 ◽  
Vol 354 (1-3) ◽  
pp. 180-185 ◽  
Author(s):  
Mao-you Yang ◽  
Chuan-Lu Yang ◽  
Jian-zhong Chen ◽  
Qing-gang Zhang
Keyword(s):  
Potential Energy ◽  
Wave Packet ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Time Dependent ◽  
Wave Packet Dynamics

INVESTIGATION OF THE EXCHANGE REACTION H + H′S → HS + H′ ON THE 1A′ STATE POTENTIAL ENERGY SURFACE

2013 ◽  
Vol 12 (04) ◽  
pp. 1350030
Author(s):  
LIN-BO JI ◽  
TING-XIAN XIE ◽  
HONG-YAN WANG
Keyword(s):  
Potential Energy ◽  
Wave Packet ◽  
Potential Energy Surface ◽  
Exchange Reaction ◽  
Dihedral Angle ◽  
Cross Sections ◽  
Energy Surface ◽  
Distribution Functions ◽  
Time Dependent ◽  
Angle Distribution

The quantum time dependent wave packet (TDWP) and quasiclassical trajectory (QCT) calculations were carried out to study the exchange reaction H(2S) + H′S(2Π) → HS(2Π) + H′(2S) on the 1A′ potential energy surface (PES). The integral cross sections of the H + H′S (v = j = 0) → HS + H′ reaction calculated by the two methods were presented. The results reveal that the integral cross sections (ICS) decrease with the collision energy increasing. The result of the QCT calculations is reasonably consistent with the time-dependent wave packet. Moreover, the differential cross sections (DCS) were calculated by the QCT method at the four different collision energies, which display a forward–backward symmetry. A long-lifetime H2S intermediate complex of the exchange reaction was found according to the trajectories. In the stereodynamics investigation, the polar and dihedral angle distribution functions were calculated, which have the distinct oscillations. The oscillations could be attributed to the deep well on the 1A′ PES. However, based on the polar-angle and dihedral angle distribution functions, it could be predicted that the main product rotational angular momentum preferentially point to the positive or negative direction of y-axes.

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