K-shell ionization energies in molecules by SCF GF calculations |
| |
| Authors: | R. MocciaM. Zandomeneghi |
| |
| Affiliation: | Istituto di Chimica Fisica, v. Risorgimento 35, 56100 Pisa, Italy |
| |
| Abstract: | Energies of CH4, NH3, H2O and C2H4 K-ionized molecules are calculated by means of a Group Function method using minimal or near minimal basis sets of STO's. Further results from very large basis sets are reported for CH4, NH3, and H2O. Results seemingly do not suffer the shortcomings of a previous SCF MO treatment. |
| |
| Keywords: | |
| 本文献已被 ScienceDirect 等数据库收录！ |
|
