Portal de Periódicos da CAPES

Ab initio calculation of the K-shell excitation and ionization energies of CH4, NH3, H2O, and HF

1976; Elsevier BV; Volume: 39; Issue: 3 Linguagem: Inglês

10.1016/0009-2614(76)80337-5

1873-4448

Peter W. Deutsch, Larry A. Curtiss,

Mass Spectrometry Techniques and Applications

Energies required to promote a K-shell electron to a Rydberg orbital or to the ionization threshold for CH4, NH3, H2O, and HF are calculated directly using ab initio molecular orbital theory. The results are in agreement with experimental values obtained from spectra in the soft X-ray region. The dependence of the inner-electron ionization energies upon completeness and size of the basis set is investigated.