ABSTRACT
We used the density of functional theory (DFT) to study the electronic structure and density of states of resin by ab initio calculation. The results show the band gap of resin is 1.7 eV. The covalent bond is combined C/O atoms with H atoms. The O 2p orbital is the biggest effect near the Fermi level. The results of optical properties show the reflectivity is low, and the refractive index is 1.7 in visible light range. The highest absorption coefficient peak is in 490 nm and the value is 75,000.
Subject(s)
Amber/chemistry , Electrons , Light , Models, Molecular , Quantum Theory , RefractometryABSTRACT
The Raman spectra of formaldehyde, acetaldehyde, propionaldehyde and n-butyraladehyde (CnH2nO,n = 1, 2, 3, 4) were obtained by portable Raman spectrometer. The molecules of the four aldehydes were calculated by density functional theory (DFT). By comparing the calculated result and the experimental result, the bands of these Raman spectra were assigned. And the Raman spectra of these aldehydes molecules were analyzed and compared. These aldehydes could be real-time rapidly identified by Raman spectroscopy technology.
