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


Corporate Author : NAVAL RESEARCH LAB WASHINGTON DC WASHINGTON United States


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


Full Text : https://apps.dtic.mil/dtic/tr/fulltext/u2/1040991.pdf


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