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

Report Date:

2016-06-03

Pagination or Media Count:

61.0

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

Subject Categories:

  • Physical Chemistry
  • Atomic and Molecular Physics and Spectroscopy
  • Quantum Theory and Relativity

Distribution Statement:

APPROVED FOR PUBLIC RELEASE