Line coupling effects in the isotropic Raman spectra of N{sub 2}: A quantum calculation at room temperature
- Institut de Physique de Rennes, UMR CNRS 6251, Université de Rennes I, Campus de Beaulieu, Bât. 11B, F-35042 Rennes (France)
- Institut des Sciences Moléculaires d’Orsay, UMR CNRS 8214, Université Paris-Sud 11, Campus d’Orsay, Bât. 350, F-91405 Orsay (France)
- NASA/Goddard Institute for Space Studies and Department of Applied Physics and Applied Mathematics, Columbia University 2880 Broadway, New York, New York 10025 (United States)
We present quantum calculations of the relaxation matrix for the Q branch of N{sub 2} at room temperature using a recently proposed N{sub 2}-N{sub 2} rigid rotor potential. Close coupling calculations were complemented by coupled states studies at high energies and provide about 10 200 two-body state-to state cross sections from which the needed one-body cross-sections may be obtained. For such temperatures, convergence has to be thoroughly analyzed since such conditions are close to the limit of current computational feasibility. This has been done using complementary calculations based on the energy corrected sudden formalism. Agreement of these quantum predictions with experimental data is good, but the main goal of this work is to provide a benchmark relaxation matrix for testing more approximate methods which remain of a great utility for complex molecular systems at room (and higher) temperatures.
- OSTI ID:
- 22255233
- Journal Information:
- Journal of Chemical Physics, Vol. 140, Issue 4; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-9606
- Country of Publication:
- United States
- Language:
- English
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