A decoupled l‐dominant approximation for ion–molecule and atom–molecule collisions

作者: Andrew E. DePristo , Millard H. Alexander

DOI: 10.1063/1.432561

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摘要: In the space‐fixed frame we develop a novel angular decoupling approximation, which involves degree of alignment between molecular and total rotational momentum vectors. When grafted onto recent l‐dominant method, this results in set block‐diagonalized coupled equations dimensionality equivalent to that body‐fixed coupled‐states (CS) equations. direct contrast CS expect ’’decoupled l‐dominant’’ (DLD) method be best suited for study collisions strong long‐range forces play major role. We have applied DLD determination partial cross sections rotationally inelastic Ar–N2 Li+–H2 collisions. The agreement with exact close‐coupling values is very satisfactory, except those cases where at large impact parameter do not contribute significantly particular transition.

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