Theoretical study of the electronic spectrum of HNO using SCF and CI calculations
β Scribed by A.A. Wu; S.D. Peyerimhoff; R.J. Buenker
- Publisher
- Elsevier Science
- Year
- 1975
- Tongue
- English
- Weight
- 747 KB
- Volume
- 35
- Category
- Article
- ISSN
- 0009-2614
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π SIMILAR VOLUMES
Various electronically excited states of pyrrole have been studied by ab initio SCF and CI calculations including rr -. n\* and zr -Rydberg excitatiorz Optically allowed vaIenc= type transitions are found at energies higher Thea 65 eV\_ whereas all the Iower singIet states are of Rydberg type. In ad
The results or an ab mitlo study of the vlbrotuc and rotational slructure III lhc \*II stale of HNO+ are presented It is shoun that the absorption spectrum at 7200 A obscwcd by Hcabcrg could be caused by the transition from the ground IO the rust euxcd elecwomc state of HNO'
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Ab initio electronic structure calculations are reported for 16 electronic states of Na2CI. Geometric parameters for the X 2A~ ground state are calculated at the SCF level and at the MRD-CI level by including 9 and 25 correlated electrons, respectively, with different basis sets. The potential energ