The Journal of Chemical Physics · 1985 · 44 citations · 11 references
Natural SciencesChemistryPhysicsOrganic ChemistrySpectroscopic AnalysisSpectroscopyAb Initio MethodsCircular Dichroism SpectroscopyMolecular Orbital TheoryMolecular SpectroscopyVibrational SpectroscopyVibrational StructureAb Initio CalculationsAb Initio Molecular CalculationsCircular DichroismStructural Elucidation From SpectraVibrational Absorption BandsVibrational Band StructureVibrational Circular DichroismVibrational Modes
Vibrational band assignments for epoxypropane were derived from experimental vibrational spectral data and ab initio calculations with a 6-31G basis. Using the ab initio normal coordinates and bond moment theory, vibrational circular dichroism (VCD) parameters for (S)-epoxypropane were calculated and compared to experimental VCD observations.
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An efficient ab initio gradient program
P�ter Pulay · Theoretical Chemistry Accounts · 1979 · 451 citations
Torsional frequencies in the far infrared—III
W. G. Fateley, Foil A. Miller · Spectrochimica Acta · 1963 · 136 citations
Natural Sciences, Chemistry, Physics +11
John A. Schellman · The Journal of Chemical Physics · 1973 · 132 citations
Natural Sciences, Chemistry, Physics +14
The infrared spectrum of propylene oxide
Marvin C. Tobin · Spectrochimica Acta · 1960 · 42 citations