Collision processes, dynamic and kinetic parameters, and energy exchanges of particles in astrochemistry reaction of NH+H2 and deuterated analogs on an interpolated potential energy surface

Padash, Rahman; Ramazani, Shapour

doi:10.1016/j.molap.2020.100085

Cited by 5 publications

(3 citation statements)

References 35 publications

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“…As shown in this figure with adding the points to the PES data set, the probability of reaction does not change significantly, so data point in the POT file is enough to calculation of dynamics of reaction. This result was in accordance with our previous study on H + HCN and NH + OH reactions [6,32,33].…”

Section: Classical Dynamics Calculationsupporting

confidence: 94%

A Theoretical Kinetic and Classical Dynamic Investigation of CN + OH and CN + OD Reactions on an Interpolated Potential Energy Surface

Saba

Ramazani

2022

Scientia Iranica

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In the current work, kinetic and dynamic parameters in reactive and non-reactive collisions between CN and OH radicals were investigated upon an interpolated potential energy surface using MP2/6-311G++(d,p) ab-initio method. The total and individual reaction probability and cross-section, for all reactions, were obtained and applied to calculate the rate constant and rate expression. In non-reactive trajectories, the effect of the impact parameter and relative translational energy of particles on the deflection angle was also investigated. To investigate the kinetic isotopic effect, the deuterium was used instead of hydrogen atom to illustrate the effect of mass of attacking radical and target molecule on physical observable such as reaction probability and crosssection.

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Section: Classical Dynamics Calculationsupporting

confidence: 94%

A Theoretical Kinetic and Classical Dynamic Investigation of CN + OH and CN + OD Reactions on an Interpolated Potential Energy Surface

Saba

Ramazani

2022

Scientia Iranica

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“…CET plays a significant role in probing and discerning molecular interactions. It is crucial in comprehending many processes such as combustion, [1][2][3][4] recombination reactions, [5][6][7] molecule-molecule [8][9][10][11] and molecule-surface inelastic scattering, [12][13][14][15] astrochemistry, 16,17 atmospheric chemistry, [18][19][20] photo-chemistry, 21,22 and chemistry at ultracold temperatures. [23][24][25][26] Over the years, many experimental and theoretical studies have paved the way to broaden our understanding of the energy transfer that occurs during the collision of two molecules.…”

Section: Introductionmentioning

confidence: 99%

“…CET plays a significant role in probing and discerning molecular interactions. It is crucial in comprehending many processes such as combustion, 1–4 recombination reactions, 5–7 molecule–molecule 8–11 and molecule–surface inelastic scattering, 12–15 astrochemistry, 16,17 atmospheric chemistry, 18–20 photo-chemistry, 21,22 and chemistry at ultracold temperatures. 23–26…”

Section: Introductionmentioning

confidence: 99%

Mixed quantum/classical theory for rotational energy exchange in symmetric-top-rotor + linear-rotor collisions and a case study of the ND₃ + D₂ system

Joy

Mandal

Bostan

et al. 2023

Phys. Chem. Chem. Phys.

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Collisional excitation of NH by H2: Potential energy surface and scattering calculations

Pirlot

Kalugina

Ramachandran

et al. 2021

The Journal of Chemical Physics

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Collisional data for the excitation of NH by H2 are key to accurately derive the NH abundance in astrophysical media. We present a new four-dimensional potential energy surface (PES) for the NH–H2 van der Waals complex. The ab initio calculations of the PES were carried out using the explicitly correlated partially spin-restricted coupled cluster method with single, double, and perturbative triple excitations [RCCSD(T)-F12a] with the augmented correlation-consistent polarized valence triple zeta basis set. The PES was represented by an angular expansion in terms of coupled spherical harmonics. The global minimum corresponds to the linear structure with a well depth D e = 149.10 cm−1. The calculated dissociation energy D0 is found to be 30.55 and 22.11 cm−1 for ortho-H2 and para-H2 complexes, respectively. These results are in agreement with the experimental values. Then, we perform quantum close-coupling calculations of the fine structure resolved excitation cross sections of NH induced by collisions with ortho-H2 and para-H2 for collisional energies up to 500 cm−1. We find strong differences between collisions induced by ortho-H2 and para-H2. Propensity rules are discussed. The cross sections are larger for fine structure conserving transitions than for fine structure changing ones, as predicted by theory. These new results should help in interpreting NH interstellar spectra and better constrain the abundance of NH in interstellar molecular clouds.

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Collision processes, dynamic and kinetic parameters, and energy exchanges of particles in astrochemistry reaction of NH+H2 and deuterated analogs on an interpolated potential energy surface

Cited by 5 publications

References 35 publications

A Theoretical Kinetic and Classical Dynamic Investigation of CN + OH and CN + OD Reactions on an Interpolated Potential Energy Surface

A Theoretical Kinetic and Classical Dynamic Investigation of CN + OH and CN + OD Reactions on an Interpolated Potential Energy Surface

Mixed quantum/classical theory for rotational energy exchange in symmetric-top-rotor + linear-rotor collisions and a case study of the ND₃ + D₂ system

Collisional excitation of NH by H2: Potential energy surface and scattering calculations

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Collision processes, dynamic and kinetic parameters, and energy exchanges of particles in astrochemistry reaction of NH+H2 and deuterated analogs on an interpolated potential energy surface

Cited by 5 publications

References 35 publications

A Theoretical Kinetic and Classical Dynamic Investigation of CN + OH and CN + OD Reactions on an Interpolated Potential Energy Surface

A Theoretical Kinetic and Classical Dynamic Investigation of CN + OH and CN + OD Reactions on an Interpolated Potential Energy Surface

Mixed quantum/classical theory for rotational energy exchange in symmetric-top-rotor + linear-rotor collisions and a case study of the ND3 + D2 system

Collisional excitation of NH by H2: Potential energy surface and scattering calculations

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Mixed quantum/classical theory for rotational energy exchange in symmetric-top-rotor + linear-rotor collisions and a case study of the ND₃ + D₂ system