de.mpg.escidoc.pubman.appbase.FacesBean
English
 
Help Guide Disclaimer Contact us Login
  Advanced SearchBrowse

Item

ITEM ACTIONSEXPORT

Released

Journal Article

Electronic spectra of nitroethylene

MPS-Authors
http://pubman.mpdl.mpg.de/cone/persons/resource/persons58410

Barbatti,  Mario
Research Group Barbatti, Max-Planck-Institut für Kohlenforschung, Max Planck Society;

Locator
There are no locators available
Fulltext (public)
There are no public fulltexts available
Supplementary Material (public)
There is no public supplementary material available
Citation

Borges Jr., I., Barbatti, M., Aquino, A. J. A., & Lischka, H. (2012). Electronic spectra of nitroethylene. International Journal of Quantum Chemistry, 112(4), 1225-1232. doi:10.1002/qua.23080.


Cite as: http://hdl.handle.net/11858/00-001M-0000-0014-A3B0-1
Abstract
A systematic study of the electronic excited states of nitroethylene (C2H3NO2) was carried out using the approximate coupled-cluster singles-and-doubles approach with the resolution of the identity (RI-CC2), the time dependent density functional theory with the CAMB3LYP functional (TDDFT/CAMB3LYP) and the DFT multireference configuration interaction (DFT/MRCI) method. Vertical transition energies and optical oscillator strengths were computed for a maximum of 20 singlet transitions. Semiclassical simulations of the ultraviolet (UV) spectra were performed at the RI-CC2 and DFT/MRCI levels. The main features in the UV spectrum were assigned to a weak n-π* transition, and two higher energy πCC+O−π* bands. These characteristics are common to molecules containing NO2 groups. Simulated spectra are in good agreement with the experimental spectrum. The energy of the bands in the DFT/MRCI simulation agrees quite well with the experiment, although it overestimates the band intensities. RI-CC2 produced intensities comparable to the experiment, but the bands were blue shifted. A strong πCC+O−π* band, not previously measured, was found in the 8–9 eV range.