TY - JOUR
T1 - Comparison of classical, semiclassical and quantum methods in hydrogen broadening of acetylene lines
AU - Thibault, F.
AU - Ivanov, S.V.
AU - Buzykin, O.G.
AU - Gomez, L.
AU - Dhyne, M.
AU - Joubert, P.
AU - Lepere, M.
N1 - Copyright 2011 Elsevier B.V., All rights reserved.
PY - 2011/6/1
Y1 - 2011/6/1
N2 - Quantum close coupling (CC) calculations of H -broadening coefficients of infrared and isotropic Raman lines of acetylene (C H ) are performed for temperatures between 77 and 2000K. 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 1000K. 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.
AB - Quantum close coupling (CC) calculations of H -broadening coefficients of infrared and isotropic Raman lines of acetylene (C H ) are performed for temperatures between 77 and 2000K. 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 1000K. 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.
UR - http://www.scopus.com/inward/record.url?scp=79954609815&partnerID=8YFLogxK
U2 - 10.1016/j.jqsrt.2011.02.011
DO - 10.1016/j.jqsrt.2011.02.011
M3 - Article
AN - SCOPUS:79954609815
SN - 0022-4073
VL - 112
SP - 1429
EP - 1437
JO - Journal of Quantitative Spectroscopy and Radiative Transfer
JF - Journal of Quantitative Spectroscopy and Radiative Transfer
IS - 9
ER -