scholarly journals Quantum real wave-packet dynamics of the N(S4)+NO(X̃Π2)→N2(X̃Σg+1)+O(P3) reaction on the ground and first excited triplet potential energy surfaces: Rate constants, cross sections, and product distributions

2006 ◽  
Vol 124 (17) ◽  
pp. 174303 ◽  
Author(s):  
Pablo Gamallo ◽  
R. Sayós ◽  
Miguel González ◽  
Carlo Petrongolo ◽  
Paolo Defazio
Keyword(s):  
Potential Energy ◽  
Wave Packet ◽  
Cross Sections ◽  
Rate Constants ◽  
Potential Energy Surfaces ◽  
Excited Triplet ◽  
Wave Packet Dynamics ◽  
Product Distributions ◽  
Energy Surfaces

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.

STATE-TO-STATE QUANTUM WAVE PACKET DYNAMICS OF THE LiH + H REACTION ON TWO AB INITIO POTENTIAL ENERGY SURFACES

2014 ◽  
Vol 784 (1) ◽  
pp. 55 ◽  
Author(s):  
S. Gómez-Carrasco ◽  
L. González-Sánchez ◽  
N. Bulut ◽  
O. Roncero ◽  
L. Bañares ◽  
...  
Keyword(s):  
Potential Energy ◽  
Wave Packet ◽  
Ab Initio ◽  
Potential Energy Surfaces ◽  
Wave Packet Dynamics ◽  
Quantum Wave ◽  
Energy Surfaces

INVESTIGATION OF THE CONTRIBUTION FOR THE NONCOLLINEAR CHANNEL OF THE F(2P3/2,2P1/2) + H2/D2 REACTIONS ON FOUR DIABATIC POTENTIAL ENERGY SURFACES

2012 ◽  
Vol 11 (03) ◽  
pp. 561-571 ◽  
Author(s):  
TING-XIAN XIE
Keyword(s):  
Potential Energy ◽  
Barrier Height ◽  
Cross Sections ◽  
Rate Constants ◽  
Potential Energy Surfaces ◽  
Collision Energy ◽  
Higher Temperature ◽  
The Difference ◽  
Lower Temperature ◽  
Energy Surfaces

We performed the nonadiabatic time-dependent wave packet calculation on the four diabatic potential energy surfaces, which have the different barrier height, to investigate the contribution of the noncollinear channel for the F (2P) + H2/D2 (v = j = 0) reactions. The reaction probabilities, integral cross-sections, and rate constants are presented. The results indicate that the probabilities as the function of the collision energy have an obvious translation. The reactive activity of the reactions comes from the noncollinear reactive channel. The bent barrier height would decrease the reactive activity. The integral cross-sections are in the order of AWS < LWA-5 < LWA-78 ≈ MASW, which is opposite to that of the bent barrier height. At the lower temperature, the difference of the rate constants is unambiguous. As the temperature increases, the difference reduces. At the higher temperature, the rate constants computed on the four potential energy surfaces are close.

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