Electronic Journal of Theoretical Chemistry · 1997 · 10 citations · 1 references
Natural SciencesChemistryPhysicsComputational ChemistryQuantum ChemistrySpectroscopyAb Initio MethodsForce FieldsInfrared SpectroscopyMolecular MechanicsMolecular Orbital TheoryRaman SpectroscopyAnharmonic Frequency AnalysisAnharmonic Vibrational EffectsComputational Vibrational SpectroscopyInfrared Spectroscopy SimulationMolecular Vibrational ModesNormal Coordinate AnalysisVibrational Band StructureVibrational Frequencies
A normal coordinate analysis of the hexachlorocyclophosphazene trimer (NPCl2)3 compound was carried out. This report points out the importance of the scaled ab initio force field to reproduce the structures, and Raman and infrared spectra. The theoretical scaled harmonic frequencies (3N -6 = 30) were sampled to fit twenty observed experimental bands. The band assignments and complete potential energy distribution (PED) are also reported.
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