Bio web of conferences 03008 (2014) c owned by the authors published by edp sciences 2014 modeling ir spectra of co2 isotopologues and ch4 trapped

HIGHLIGHTS

• who: In type I clathrate and colleagues from the Institut, Besançon , France have published the paper: BIO Web of Conferences 03008 (2014) C Owned by the authors published by EDP Sciences 2014 Modeling IR spectra of CO2 isotopologues and CH4 trapped, in the Journal: (JOURNAL)

SUMMARY

12-6 Lennard-Jones atomatom potentials are used to account for short and long range interactions between the atoms of the trapped molecules and atoms of H2O molecules of the cage. Effective electric charges are used for electrostatic interactions with H2O molecules. The calculations were performed . . .

 



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