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Analysis of infrared spectra of neat liquid N-methylpyrrole.
Autorzy
Rok wydania
2013
Czasopismo
Numer woluminu
124
Strony
115-121
DOI
10.12693/APhysPolA.124.115
Kolekcja
Język
Angielski
Typ publikacji
Artykuł
Thevibrationalprop ertiesofneatliquidN-methylpyrrolewereinvestigated.Quantitativenear-infraredandmid-infraredsp ectrarecordingsincludingthin lmMIRtransmissionstudieswerep erformed.BasingonthesedatatheopticalconstantsofN-methylpyrroleinthe12500560cm−1regionweredetermined.Theexp erimentwassupp ortedbyananharmonicanalysisbasedonMöllerPlessetp erturbationtheoryanddensityfunctionaltheoryleveloftheory,includingthehybridB2PLYPfunctional.Assignmentsofnumerousbandsobservedintheliquidphasewereprop osedbasingonp otentialenergydistributioncalculationsandacomparisonofexp erimentalandsimulatedsp ectrawaspresented.Theinaccuracyofstaticcalculationsintherepro ductionofexp erimentalsp ectrumintheCHstretchingregionhasb eenobservedandexplainedbytherotationofmethylgroup.Avibrationalsp ectrumwasthereforecalculatedbytheuseofCarParinellomoleculardynamicsmetho dforab ettersimulationofexp erimentalsp ectrum.
Adres publiczny
http://dx.doi.org/10.12693/APhysPolA.124.115
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