The evaluation of MCRPA (MCTDHF) electronic excitation energies, oscillator strengths, and polarizabilities: Application to O2
✍ Scribed by Danny L. Yeager; Jeppe Olsen; Poul Jørgensen
- Publisher
- John Wiley and Sons
- Year
- 2009
- Tongue
- English
- Weight
- 524 KB
- Volume
- 20
- Category
- Article
- ISSN
- 0020-7608
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## Abstract By performing calculations on H~2~ O similar to the calculations of Dunning and McKoy on C~2~H~4~ and HCHO [1a], it is shown that the singlet excited states of the water molecule cannot be adequately represented by an __ab initio__ calculation (no semiempirical elements) using a valence
Energy levels and ionization potentials for the NH4, H30 and H2F radicals are predicted using core analogies applied to the K-shell electron energy loss spectra of CHa, NH3 and HzO. respectively. In the case of the ammonium radical (NH4) excellent agreement is obtained with the results from theoreti