Comparison of O2-O vibrational relaxation and dissociation rate coefficients computed on potential energy surfaces of different fidelity

2020 ◽  
Author(s):  
Varishth T. Baluckram ◽  
Daniil Andrienko
Keyword(s):  
Potential Energy ◽  
Vibrational Relaxation ◽  
Potential Energy Surfaces ◽  
Dissociation Rate ◽  
Rate Coefficients ◽  
Energy Surfaces

scholarly journals Accurate reproducing kernel-based potential energy surfaces for the triplet ground states of N2O and dynamics for the N + NO ↔ O + N2 and N2 + O → 2N + O reactions

2020 ◽  
Vol 22 (33) ◽  
pp. 18488-18498 ◽  
Author(s):  
Debasish Koner ◽  
Juan Carlos San Vicente Veliz ◽  
Raymond J. Bemish ◽  
Markus Meuwly
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Vibrational Relaxation ◽  
Potential Energy Surfaces ◽  
Reproducing Kernel ◽  
Energy Surface ◽  
Ground States ◽  
Triplet States ◽  
Dynamical Study ◽  
Energy Surfaces

Reproducing kernel-based potential energy surface based on MRCI+Q/aug-cc-pVTZ energies for the triplet states of N2O and quasiclassical dynamical study for the reaction, dissociation and vibrational relaxation.

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.

scholarly journals Effect of isotropic collisions with neutral hydrogen on the polarization of the CN solar molecule

2019 ◽  
Vol 491 (1) ◽  
pp. 1213-1226 ◽  
Author(s):  
S Qutub ◽  
M Derouich ◽  
Y N Kalugina ◽  
H Asiri ◽  
F Lique
Keyword(s):  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Infinite Order ◽  
Neutral Hydrogen ◽  
Rate Coefficients ◽  
Sudden Approximation ◽  
Collisional Rate Coefficients ◽  
Energy Surfaces ◽  
Collisional Rate ◽  
Electronic Ground

ABSTRACT In this work, we study the solar molecule CN, which presents conspicuous profiles of scattering polarization. We start by calculating accurate potential energy surfaces for the singlet and triplet electronic ground states in order to characterize the collisions between the CN molecule in its X 2Σ state and the hydrogen in its ground state 2S. The potential energy surfaces are included in the Schrödinger equation to obtain the scattering matrix and the probabilities of collisions. Depolarizing collisional rate coefficients are computed in the framework of the infinite order sudden approximation for temperatures ranging from T = 2000 K to T= 15 000 K. We give an interpretation of the results and compare the singlet and triplet collisional rate coefficients. We show that, for typical photospheric hydrogen density (nH = 1015−1016 cm−3), the X 2Σ state of CN is partially or completely depolarized by isotropic collisions.

scholarly journals Kinetics of the Reactions of Ozone with Halogen Atoms in the Stratosphere

Atmosphere ◽  
2021 ◽  
Vol 12 (8) ◽  
pp. 1053
Author(s):  
S. Vijayakumar ◽  
Duminda S. Ranasinghe ◽  
David M. Wilmouth
Keyword(s):  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Transition State Theory ◽  
State Theory ◽  
Rate Coefficients ◽  
Variational Transition State Theory ◽  
Halogen Atoms ◽  
Reaction Cycles ◽  
Energy Surfaces ◽  
Kinetics Of

It is well established that reaction cycles involving inorganic halogens contribute to the depletion of ozone in the atmosphere. Here, the kinetics of O3 with halogen atoms (Cl, Br, and I) were investigated between 180 and 400 K, expanding the temperature range relative to prior studies. Canonical variational transition state theory including small curvature tunneling correction (CVT/SCT) were considered, following the construction of the potential energy surfaces. MRCI + Q/aug-ano-pVTZ//MP2/aug-cc-pV(T + d)Z and MRCI + Q/aug-ano-RCC-VTZP//MP2/aug-cc-pV(T + d)Z levels of theory were used to calculate the kinetic parameters. Calculated rate coefficients were used to fit the Arrhenius equations, which are obtained to be k1 = (3.48 ± 0.4) × 10−11 exp[(−301 ± 64)/T] cm3 molecule−1 s−1, k2 = (3.54 ± 0.2) × 10−11 exp[(−990 ± 35)/T] cm3 molecule−1 s−1 and k3 = (1.47 ± 0.1) × 10−11 exp[(−720 ± 42)/T] cm3 molecule−1 s−1 for the reactions of O3 with Cl, Br, and I atoms, respectively. The obtained rate coefficients for the reactions of O3 with halogen atoms using CVT/SCT are compared to the latest recommended rate coefficients by the NASA/JPL and IUPAC evaluations. The reactivity trends and pathways of these reactions are discussed.

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