Computer simulation study of the forbidden absorption spectra of liquid nitrogen

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Abstract
The translation-rotation time-correlation functions associated with the quadrupole-induced far infrared and fundamental vibrational absorption bands for liquid nitrogen have been simulated by molecular dynamics. Experiment and simulation are compared at two temperatures and good agreement is obtained. In addition, the individual two-, three- and four-body contributions to the overall spectral time-correlation functions are explicitly evaluated and compared with theoretical estimates based on the idea that the translational and rotational relaxations can be decoupled. It is concluded that the terms involving orientational correlations between two or more molecules are non-negligible and that their time dependence cannot be adequately approximated by the decoupling assumption. However, the relevant time correlations not explicitly requiring mutual orientational correlations can be reproduced by the product of separate translational and rotational functions.

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