Benchmark Quantum Mechanical Calculations of Vibrationally Resolved Cross Sections and Rate Constants on ab Initio Potential Energy Surfaces for the F + HD Reaction: Comparisons with Experiments

2016 ◽  
Vol 120 (27) ◽  
pp. 5288-5299 ◽  
Author(s):  
Dario De Fazio ◽  
Simonetta Cavalli ◽  
Vincenzo Aquilanti
Keyword(s):  
Potential Energy ◽  
Ab Initio ◽  
Cross Sections ◽  
Rate Constants ◽  
Potential Energy Surfaces ◽  
Quantum Mechanical ◽  
Quantum Mechanical Calculations ◽  
Energy Surfaces

New ab initio potential energy surfaces for the ro-vibrational excitation of OH(X2Π) by He

2014 ◽  
Vol 16 (26) ◽  
pp. 13500-13507 ◽  
Author(s):  
Yulia Kalugina ◽  
François Lique ◽  
Sarantos Marinakis
Keyword(s):  
Potential Energy ◽  
Ab Initio ◽  
Cross Sections ◽  
Differential Cross ◽  
Potential Energy Surfaces ◽  
Vibrational Excitation ◽  
Three Dimensional ◽  
Rate Coefficients ◽  
Differential Cross Sections ◽  
Energy Surfaces

A new, three-dimensional potential energy is presented. Values for integral and differential cross sections, and for inelastic rate coefficients were obtained. The results agree and significantly extend previous studies on OH(X) + He collisions.

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.

Sign in / Sign up

Export Citation Format

Share Document