Accession Number : ADA589964


Title :   Absorption Spectra of Fe, Mn, and Mg Water Complexes Calculated Using Density Functional Theory


Descriptive Note : Memorandum rept. 4 Jan-1 Jul 2013


Corporate Author : NAVAL RESEARCH LAB WASHINGTON DC


Personal Author(s) : Huang, LuLu ; Lambrakos, Samuel G ; Bernstein, Noam ; Shabaev, A ; Massa, L ; Yapijakis, C


Full Text : https://apps.dtic.mil/dtic/tr/fulltext/u2/a589964.pdf


Report Date : 20 Aug 2013


Pagination or Media Count : 27


Abstract : We present calculations of excited state resonance structure associated with Fe, Mn, and Mg water complexes using time-dependent density functional theory (TD-DFT). Calculation of excited state resonance structure using TD-DFT can provide interpretation of absorption spectra with respect to molecular structure for excitation by electromagnetic waves at frequencies within the UV range. The DFT software GAUSSIAN was used for the calculations of ground and excited state resonance structure presented here.


Descriptors :   *DENSITY FUNCTIONAL THEORY , *IRON , *MAGNESIUM , *MANGANESE , *WATER QUALITY , ABSORPTION SPECTRA , COMPUTATIONS , COMPUTER PROGRAMS , DIELECTRICS , MOLECULAR STRUCTURE , RESONANCE , TIME DEPENDENCE , ULTRAVIOLET RADIATION


Subject Categories : Inorganic Chemistry
      Water Pollution and Control


Distribution Statement : APPROVED FOR PUBLIC RELEASE