The lowest-lying electronic state of the NeA? dication, X 'Z+, has been investigated using accurate ab initio calculations of the complete active space SCF/multireference CI type employing large one-electron basis sets. A rather deep local minimum is found in the potential energy curve with a barrie
An SCF CI study of the electronic states of the sulfur dioxide dication (SO2+2)
โ Scribed by D. Winkoun; D. Solgadi; J.P. Flament
- Publisher
- Elsevier Science
- Year
- 1987
- Tongue
- English
- Weight
- 386 KB
- Volume
- 139
- Category
- Article
- ISSN
- 0009-2614
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โฆ Synopsis
The energies of electronic state of SO:+ at three different geometries have been calculated using a correlated wavefunction. These calculations are discussed in connection with recent results obtained by double-photoionization, double-charge-transfer and double-mass-spectrometry experiments. Our results predict a linear geometry for the dication in its ground state and also suggest the possibility of forming a metastable state of SO:+ by charge stripping from the singly charged ion.
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## The onc-elcctron propcrtlcs and polarlzabllltxs of the HCI and Cl2 molecules have been calculated using both SCF and Cl wnvcfunctlons Agreement wtb experunental data. where such data east, 1s found to be very good
Extended MC SCF computations of the CAS SCF type have been performed on four energetically low-lying electronic states of Her?+ dications. The X 'Z + ground state is predicted to be thermodynamically stable by 0.72 eV, while the a 'II and A 'II excited states represent metastable species with barrie