Comparison of quantum, semiclassical and classical methods in hydrogen broadening of nitrogen linesстатья
Статья опубликована в высокорейтинговом журнале
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Дата последнего поиска статьи во внешних источниках: 15 декабря 2016 г.
Аннотация:We use an accurate N2–H2 ab initio potential energy surface(PES)in order to intercompare various methods commonly employed to calculate pressure broadening coefficients. Close-coupling CC)calculations of the collisional linewidths of the isotropic Raman lines of N2 perturbed by H2 are performed for temperatures between 77 and 2000K. The CC results compare well with available experimental values. Three less exact methods of calculation are also used: the full classical(FC)model of Gordon, the
semiclassical(SC)formalism of Robert and Bonamy and the quantum dynamical coupled states(CS)method. The CS method provides good agreement with CC
calculations for all studied temperatures, FC calculations can be considered as accurate above room temperature while the SC method gives overestimated values by about 20–30% in all cases. The temperature dependences of pressure broadening coefficients provided by each method are very similar at elevated( above room) temperatures