scholarly journals Potential energy surface and wave packet calculations on the Li+HF→LiF+H reaction

1997 ◽  
Vol 106 (3) ◽  
pp. 1013-1025 ◽  
Author(s):  
Alfredo Aguado ◽  
Miguel Paniagua ◽  
Manuel Lara ◽  
Octavio Roncero
Keyword(s):  
Potential Energy ◽  
Wave Packet ◽  
Potential Energy Surface ◽  
Energy Surface

Wave packet dynamics of the N(4S)+O2(X 3Σg−)→NO(X 2Π)+O(3P) reaction on the X 2A′ potential energy surface

2001 ◽  
Vol 115 (7) ◽  
pp. 3208-3214 ◽  
Author(s):  
Paolo Defazio ◽  
Carlo Petrongolo ◽  
Stephen K. Gray ◽  
Carolina Oliva
Keyword(s):  
Potential Energy ◽  
Wave Packet ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Wave Packet Dynamics

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

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.

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