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Inelastic rate coefficients based on an improved potential energy surface for N2 + N2 collisions in a wide temperature range.
Physical Chemistry Chemical Physics ( IF 2.9 ) Pub Date : 2020-04-20 , DOI: 10.1039/d0cp00364f Qizhen Hong 1 , Quanhua Sun , Massimiliano Bartolomei , Fernando Pirani , Cecilia Coletti
Physical Chemistry Chemical Physics ( IF 2.9 ) Pub Date : 2020-04-20 , DOI: 10.1039/d0cp00364f Qizhen Hong 1 , Quanhua Sun , Massimiliano Bartolomei , Fernando Pirani , Cecilia Coletti
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A modification in the potential energy surface (PES) for N2-N2 interactions, reported in the literature [D. Cappelletti et al., Phys. Chem. Chem. Phys., 2008, 10, 4281], has been presented to improve its description of, particularly, the short range behavior for specific configurations, with the aim of producing a large database of vibration to vibration (V-V) and vibration to translation/rotation (V-T/R) energy transfer rate coefficients, with an increased accuracy extended to large temperature ranges relevant to the modeling of hypersonic gas flows. The modifications were introduced in a physically meaningful fashion and they are shown to improve the performance of the PES in a wide temperature range, not only for calculating rate coefficients, but also for determining a variety of physical properties. This new PES was then used to calculate V-V and V-T/R rate coefficients for inelastic N2-N2 collisions through a mixed quantum-classical method, based on the quantum treatment of molecular vibrations, for vibrationally excited states up to v = 40. Such a large V-T/R coefficient database is quite unprecedented, and the comparison of the efficiency of the related processes with the corresponding V-V coefficients shows that vibrational relaxation plays a very relevant role in high temperature regimes.
中文翻译：
基于改进的势能表面的宽泛范围内N2 + N2碰撞的非弹性速率系数。
N2-N2相互作用的势能面（PES）的修饰，已在文献中报道[D. Cappelletti等，《物理学报》。化学 化学 [Phys。，2008，10，4281]已被提出，以改进其对特定配置的短程行为的描述，特别是为了产生一个大的振动振动（VV）和振动振动的平移/旋转数据库（VT / R）能量传递速率系数，其精度提高到与超音速气流建模相关的大温度范围。修改以物理上有意义的方式引入，并且显示出它们可以在较宽的温度范围内改善PES的性能，不仅用于计算速率系数，还可以用于确定各种物理特性。
更新日期：2020-04-24
中文翻译：
基于改进的势能表面的宽泛范围内N2 + N2碰撞的非弹性速率系数。
N2-N2相互作用的势能面（PES）的修饰，已在文献中报道[D. Cappelletti等，《物理学报》。化学 化学 [Phys。，2008，10，4281]已被提出，以改进其对特定配置的短程行为的描述，特别是为了产生一个大的振动振动（VV）和振动振动的平移/旋转数据库（VT / R）能量传递速率系数，其精度提高到与超音速气流建模相关的大温度范围。修改以物理上有意义的方式引入，并且显示出它们可以在较宽的温度范围内改善PES的性能，不仅用于计算速率系数，还可以用于确定各种物理特性。
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