Accession Number : ADA635066


Title :   Calculation of Vibrational and Electronic Excited-State Absorption Spectra of Arsenic-Water Complexes Using Density Functional Theory


Descriptive Note : Memorandum rept.


Corporate Author : NAVAL RESEARCH LAB WASHINGTON DC MATERIALS SCIENCE AND TECHNOLOGY DIV


Personal Author(s) : Huang, L ; Lambrakos, S G ; Shabaev, A ; Massa, L


Full Text : https://apps.dtic.mil/dtic/tr/fulltext/u2/a635066.pdf


Report Date : 03 Jun 2016


Pagination or Media Count : 61


Abstract : Calculations are presented of vibrational and electronic excited-state absorption spectra for As-H2O complexes using density functional theory (DFT) and time-dependent density functional theory (TD-DFT). DFT and TD-DFT can provide interpretation of absorption spectra with respect to molecular structure for excitation by electromagnetic waves at frequencies within the IR and UV-visible ranges. The absorption spectrum corresponding to excitation states of As-H2O complexes consisting of relatively small numbers of water molecules should be associated with response features that are intermediate between that of isolated molecules and that of a bulk system. DFT and TD-DFT calculated absorption spectra represent quantitative estimates that can be correlated with additional information obtained from laboratory measurements and other types of theory based calculations. The DFT software GAUSSIAN was used for the calculations of excitation states presented here


Descriptors :   *ABSORPTION SPECTRA , *DENSITY FUNCTIONAL THEORY , *EXCITATION , ARSENIC , GRAPHS , INFRARED SPECTRA , MOLECULAR STRUCTURE , TABLES(DATA) , TIME DEPENDENCE , VIBRATION , VISIBLE SPECTRA , WATER


Subject Categories : Physical Chemistry
      Atomic and Molecular Physics and Spectroscopy
      Quantum Theory and Relativity


Distribution Statement : APPROVED FOR PUBLIC RELEASE