Abstract
The paper studies the potential energy surface (PES) of interaction between two rigid diatomic molecules (N2–N2, N2–O2, O2–O2). The dependence of energy on the angles of mutual orientation of the two molecules is carefully described (18000 DFT calculations for each pair) so that the obtained PES would be suitable for detailed simulation of the rotational excitation and relaxation in intermolecular collisions in air. The DFT results were fitted by proposed multi-particle interaction model with good accuracy. Corresponding force field was calculated and tested on two problems (simulation of the equilibrium state and the adiabatic rotational relaxation), its software implementation is attached to the paper and one can use it for molecular dynamics calculations.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Disclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.