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Combining first-principles density functional theory simulations with IR andRaman experiments, we determine the frequency shift of vibrational modes of CO2when physiadsorbed in the iso-structural metal organic framework materialsMg-MOF74 and Zn-MOF74. Surprisingly, we find that the resulting change in shiftis rather different for these two systems and we elucidate possible reasons. Weexplicitly consider three factors responsible for the frequency shift throughphysiabsorption, namely (i) the change in the molecule length, (ii) theasymmetric distortion of the CO$_2$ molecule, and (iii) the direct influence ofthe metal center. The influence of each factor is evaluated separately throughdifferent geometry considerations, providing a fundamental understanding of thefrequency shifts observed experimentally.

Analyzing the frequency shift of physiadsorbed CO2 in metal organic framework materials