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• W2088996811 abstract "Quantum close coupling (CC) calculations of H2-broadening coefficients of infrared and isotropic Raman lines of acetylene (C2H2) are performed for temperatures between 77 and 2000 K. They are used to test three more approximate methods, the quantum coupled states (CS) theory, the semiclassical Robert–Bonamy (RB) formalism and the full classical (FC) model of Gordon. In order to allow a clear and well founded comparison, all the dynamical calculations were performed employing the same ab initio potential energy surface free of any adjustable parameters. It is shown that below room temperature both the coupled states method and full classical method fail at reproducing the close coupling pressure broadening coefficients while above room temperature they are correct and predict comparable accurate values for temperatures greater than about 1000 K. The values provided by the RB method are clearly not satisfactory even at the highest temperature examined. However, the temperature dependence of the RB results follows the functional form used for interpolating and extrapolating CC, CS and FC pressure broadening coefficients." @default.
• W2088996811 created "2016-06-24" @default.
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• W2088996811 date "2011-06-01" @default.
• W2088996811 modified "2023-10-17" @default.
• W2088996811 title "Comparison of classical, semiclassical and quantum methods in hydrogen broadening of acetylene lines" @default.
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• W2088996811 doi "https://doi.org/10.1016/j.jqsrt.2011.02.011" @default.
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