Influence of the Intermolecular Potential Energy on N $$_2$$ 2 -N $$_2$$ 2 Inelastic Collisions: A Quantum-Classical Study

Full Dimensional Potential Energy Function and Calculation of State-Specific Properties of the CO+N2 Inelastic Processes Within an Open Molecular Science Cloud Perspective

“…The detailed description of the method goes beyond the aim of the present work. The formulation used here is essentially the one described in detail in Coletti and Billing (1999), Coletti and Billing (2000), Coletti and Billing (2002), Billing et al (2003), and Fioccola et al (2017), to which the reader is referred for the relevant mathematical derivation. In this paper we give only the formulation of the basic properties.…”

Exhaustive State-to-State Cross Sections and Rate Coefficients for Inelastic N2–N2 Collisions using QCT Combined with Neural Network Models

“…For example, considering the highest vibrational energy level v max of N 2 as 54, there are theoretically 1540 combinations of initial states ( v 1 , v 2 ) that need to be considered in the N 2 ( v 1 ) + N 2 ( v 2 ) collisions (including the ground state) . Experimental measurements are usually limited to a small number of V–V or V–T processes (e.g., the (1,0|0,1) process , ), typically involving only low-lying vibrational quantum states. , Hence, based on a well-described potential energy surface, several numerical simulation studies have been carried out to investigate the vibrational energy transfer in this collision system. ,,− However, many simulations focus on the comparison of the rate coefficients of several particular V–V or V–T processes (e.g., k (20, 20|21, 19) and k (25, 25|26, 24)) to verify the accuracy of the potential energy surface in describing the long- and short-range interactions. − Efforts have been made to generate missing rate coefficients using the exponential form of temperature, but these only cover temperatures below 8000K and vibrational energy levels up to 20 . Therefore, a comprehensive database of the state-to-state rate coefficients for vibrational relaxation covering a wide energy level range and a temperature range up to 30,000 K is currently unavailable.…”

Vibrational Energy Transfer in CO+N2 Collisions: A Database for V–V and V–T/R Quantum-Classical Rate Coefficients

“…They have led to a very accurate determination of the roto-vibrational spectrum of the van der Waals complex, but they cannot be used to describe vibrational energy exchange processes with the same confidence, because the intramolecular distance in one or both diatoms is kept frozen. Furthermore, as shown for N -N collisions [ 27 , 28 ], in general, ab initio based potentials might be inaccurate when very large initial separation distances of the colliding partners are required: the number of ab initio points needed even for an approximate description of all long-range configurations is still prohibitive and interpolation procedures might produce spurious effects [ 29 ]. On the other hand, analytical and/or semiempirical potentials, often simply constructed as a sum of repulsive short-range and attractive long-range components of the interaction potential, have been proposed [ 11 , 17 ] and, provided that all interaction regions (long-range, interaction wells, and repulsive walls) are appropriately taken into account, they are found to reproduce V–V and V–T/R rate coefficients quite effectively.…”