| Title | Theoretical study of the electronic spectra of s-triazine vapour |
| Publication Type | Journal Article |
| Year of Publication | 2009 |
| Authors | Chong, DP |
| Journal | Canadian Journal of Chemistry-Revue Canadienne De Chimie |
| Volume | 87 |
| Pagination | 1148-1153 |
| Date Published | Aug |
| Type of Article | Article |
| ISBN Number | 0008-4042 |
| Keywords | AB-INITIO, AZINES, core-electron binding energies, DENSITY-FUNCTIONAL THEORY, DFT, electron spectra, ESCA, EXCHANGE-CORRELATION POTENTIALS, EXCITATION-ENERGIES, excitations, HYDROGEN, IONIZATION-POTENTIALS, ionizations, MOLECULAR CALCULATIONS, N-2, photoelectron spectra, s-triazine, SPECTROSCOPY, UV absorption |
| Abstract | The ionization and excitation spectra of valence and core electrons of s-triazine in the gas phase are studied with ab initio, density functional, and semi-empirical methods. The results are compared with available experimental data and previous calculations. New estimates are proposed for the ionization energies of both valence and core electrons. The calculated excitation energies are consistent with experiment. |
| URL | <Go to ISI>://000269766800008 |
