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

Q2 Physics and Astronomy

Molecular Astrophysics Pub Date : 2020-09-01 DOI:10.1016/j.molap.2020.100085

Rahman Padash, Shapour Ramazani

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引用次数: 4

Abstract

Collision of NH radical with H₂ molecule and their deuterated analogs were studied on an interpolated potential energy surface using ab initio calculation. For this purpose, reactive and non-reactive processes were considered. Reaction probability and cross-section were determined and used for calculating the rate constant. In non-reactive trajectories, the inelastic collision was investigated in order to calculate the scattering angle. The difference between the initial and final energy of each particle was calculated in order to determine the transmitted and converted energy. For all trajectories, the effect of the impact parameter and relative translational energy of particles on the reaction probability, transmitted energy, and scattering angle were determined. Isotope effect was used to specify the effect of the mass of the target and incoming particle on the quantity and quality of products and also on the reaction probability and other observable properties.

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内插势能面上NH+H2和氘化类似物天体化学反应中粒子的碰撞过程、动力学和动力学参数及能量交换

用从头算方法在插值势能面上研究了氢自由基与氢分子及其氘化类似物的碰撞。为此，考虑了反应过程和非反应过程。测定了反应概率和反应截面，并以此计算反应速率常数。在非反应轨迹中，为了计算散射角，研究了非弹性碰撞。计算每个粒子的初始能量和最终能量之差，以确定传递和转换能量。对于所有轨迹，确定了碰撞参数和粒子相对平动能对反应概率、传递能和散射角的影响。同位素效应用于确定目标物和进入粒子的质量对产物数量和质量的影响，以及对反应概率和其他可观察性质的影响。

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来源期刊

Molecular Astrophysics ASTRONOMY & ASTROPHYSICS-

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期刊介绍： Molecular Astrophysics is a peer-reviewed journal containing full research articles, selected review articles, and thematic issues. Molecular Astrophysics is a new journal where researchers working in planetary and exoplanetary science, astrochemistry, astrobiology, spectroscopy, physical chemistry and chemical physics can meet and exchange their ideas. Understanding the origin and evolution of interstellar and circumstellar molecules is key to understanding the Universe around us and our place in it and has become a fundamental goal of modern astrophysics. Molecular Astrophysics aims to provide a platform for scientists studying the chemical processes that form and dissociate molecules, and control chemical abundances in the universe, particularly in Solar System objects including planets, moons, and comets, in the atmospheres of exoplanets, as well as in regions of star and planet formation in the interstellar medium of galaxies. Observational studies of the molecular universe are driven by a range of new space missions and large-scale scale observatories opening up. With the Spitzer Space Telescope, the Herschel Space Observatory, the Atacama Large Millimeter/submillimeter Array (ALMA), NASA''s Kepler mission, the Rosetta mission, and more major future facilities such as NASA''s James Webb Space Telescope and various missions to Mars, the journal taps into the expected new insights and the need to bring the various communities together on one platform. The journal aims to cover observational, laboratory as well as computational results in the galactic, extragalactic and intergalactic areas of our universe.