2014•Spectrochimica Acta Part A Molecular and Biomolecular SpectroscopyRequires access

Vibrational spectroscopic (FTIR and FT-Raman), first-order hyperpolarizablity, HOMO, LUMO, NBO, Mulliken charge analyses of 2-ethylimidazole based on Hartree–Fock and DFT calculations

Madhunisha Arivazhagan, S. Manivel, S. Jeyavijayan, R. Meenakshi

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Key concepts: Natural bond orbital, Hyperpolarizability, HOMO/LUMO, Mulliken population analysis, Chemistry, Basis set, Raman spectroscopy, Density functional theory

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Vibrational spectroscopic (FTIR and FT-Raman), first-order hyperpolarizablity, HOMO, LUMO, NBO, Mulliken charge analyses of 2-ethylimidazole based on Hartree–Fock and DFT calculations — Research Paper | ScholarLens