skip to main content

SciTech ConnectSciTech Connect

Title: Theoretical studies of electronically excited states

Time-dependent density functional theory is the most widely used quantum chemical method for studying molecules in electronically excited states. However, excited states can also be computed within Kohn-Sham density functional theory by exploiting methods that converge the self-consistent field equations to give excited state solutions. The usefulness of single reference self-consistent field based approaches for studying excited states is demonstrated by considering the calculation of several types of spectroscopy including the infrared spectroscopy of molecules in an electronically excited state, the rovibrational spectrum of the NO-Ar complex, core electron binding energies and the emission spectroscopy of BODIPY in water.
Authors:
 [1]
  1. School of Chemistry, University of Nottingham, University Park, Nottingham, NG7 2RD (United Kingdom)
Publication Date:
OSTI Identifier:
22307942
Resource Type:
Journal Article
Resource Relation:
Journal Name: AIP Conference Proceedings; Journal Volume: 1618; Journal Issue: 1; Conference: ICCMSE 2014: International conference on computational methods in science and engineering 2014, Athens (Greece), 4-7 Apr 2014; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
74 ATOMIC AND MOLECULAR PHYSICS; ABSORPTION SPECTROSCOPY; ARGON COMPLEXES; BINDING ENERGY; DENSITY FUNCTIONAL METHOD; ELECTRONS; EMISSION SPECTROSCOPY; EXCITED STATES; FIELD EQUATIONS; INFRARED SPECTRA; MATHEMATICAL SOLUTIONS; MOLECULES; NITRIC OXIDE; SELF-CONSISTENT FIELD; TIME DEPENDENCE