Accession Number : AD1040991

Title :   DFT Calculation of IR Absorption Spectra for PCE-nH2O, TCE-nH2O, DCE-nH2O, VC-nH2O for Small and Water-Dominated Molecular Clusters

Descriptive Note : Technical Report


Personal Author(s) : Huang,L ; Lambrakos,Samuel G ; Massa,L

Full Text :

Report Date : 31 Oct 2017

Pagination or Media Count : 132

Abstract : Calculations are presented of vibrational absorption spectra for energy minimized structures of PCE-nH2O, TCE-nH2O, DCE-nH2O, andVC-nH2O molecular clusters using density function theory (DFT). DFT can provide interpretation of absorption spectra with respect to molecular structure for excitation by electromagnetic waves at frequencies within the IR range. The absorption spectrum corresponding to excitation states of these molecular clusters, which consist of relatively small numbers of atoms, should be associated with response features that are intermediate between that of isolated molecules and that of bulk systems. DFT calculated absorption spectra represent quantitative estimates that can be correlated with additional information obtained from laboratory measurements. The DFT software GAUSSIAN was used for the calculations of excitation states presented here.

Descriptors :   density functional theory , absorption spectra , molecular structure , vibrational spectra , INFRARED SPECTRA , EXCITATION , detection , chlorinated hydrocarbons , SPECTRUM SIGNATURES , water , cartesian coordinates , CHEMICAL EQUILIBRIUM

Subject Categories : Physical Chemistry
      Atomic and Molecular Physics and Spectroscopy

Distribution Statement : APPROVED FOR PUBLIC RELEASE