Figure 6.
Nitrogen K-edge NEXAFS spectra calculated at the MLCCSD/aug-cc-pVTZ/cc-pVDZ and CCSD-in-HF/aug-cc-pVTZ/cc-pVDZ level for ATP. Six roots have been calculated for each nitrogen atom. Lorentzian broadening with 0.3 eV FWHM has been applied.
Official websites use .gov
A
.gov website belongs to an official
government organization in the United States.
Secure .gov websites use HTTPS
A lock (
) or https:// means you've safely
connected to the .gov website. Share sensitive
information only on official, secure websites.