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

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.

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Document Details

Document Type
Technical Report
Publication Date
Aug 20, 2013
Accession Number
ADA589964

Entities

People

  • Andrew R. Shabaev
  • C. Yapijakis
  • Lorenzo Massa
  • Lulu Huang
  • Noam Bernstein
  • Samuel G. Lambrakos

Organizations

  • United States Naval Research Laboratory

Tags

Communities of Interest

  • Energy and Power Technologies

DTIC Thesaurus Topics

  • Absorption
  • Absorption Spectra
  • Cartesian Coordinates
  • Chemical Reactions
  • Density Functional Theory
  • Detection
  • Energetic Materials
  • Energy
  • Frequency
  • Geometry
  • Materials
  • Materials Science
  • Military Research
  • Molecular Structure
  • New York
  • Spectra
  • Vibrational Spectra

Fields of Study

  • Physics

Readers

  • Materials Science and Engineering.
  • Quantum Chemistry