Journal
JOURNAL OF PHYSICAL CHEMISTRY B
Volume 120, Issue 8, Pages 1476-1485Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpcb.5b06423
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Funding
- Phys4entry FP7 project [242311]
- ARPA Umbria
- INSTM
- EGI-Inspire project [261323]
- MIUR PRIN [2008KJX4SN 003, 2010ERFKXL_002]
- ESA-ESTEC [21790/08/NL/HE]
- Spanish projects [CTQ2012-37404, FIS2013-48275-C2-1-P]
- COST CMST European Cooperative Project CHEMGRLD EGI Inspire [D37]
- Grid resources
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By following the scheme of the Grid Empowered Molecular Simulator (GEMS), a new O-2 + N-2 intermolecular potential, built on ab initio calculations and experimental (scattering and second virial coefficient) data, has been coupled with an appropriate intramolecular one. On the resulting potential energy surface detailed rate coefficients for collision induced vibrational energy exchanges have been computed using a semiclassical method. A cross comparison of the computed rate coefficients with the outcomes of previous semiclassical calculations and kinetic experiments has provided a foundation for characterizing the main features of the vibrational energy transfer processes of the title system as well as a critical reading of the trajectory outcomes and kinetic data. On the implemented procedures massive trajectory runs for the proper interval of initial conditions have singled out structures of the vibrational distributions useful to formulate scaling relationships for complex molecular simulations.
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