A CI investigation on the core ionized and core-Rydberg excited states of NH2
โ Scribed by R. Cambi; G. Ciullo; A. Sgamelotti; F. Tarantelli; M.F. Guest
- Publisher
- Elsevier Science
- Year
- 1982
- Tongue
- English
- Weight
- 538 KB
- Volume
- 91
- Category
- Article
- ISSN
- 0009-2614
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โฆ Synopsis
Large-scale Cl calculr~~~ons have been performed on the X '8, and A 'At neutral states of NH2 and on the core-hole states Gcomefrv oplrmnatron has been nrrlcd out for all the states studled, together with the computation of vlbratlorul frcqucncues. Rydbcrg states arrsm8 from the X '8, core c\crtatron have also been tnvcstgatcd.
๐ SIMILAR VOLUMES
The energy v&es of the Io\\est "22 Feshbach resonzmce in rbe I l-15 eV region nre cafculnted m a rel~t~~ef~ smdI but carefully optimized ST0 basis set. ;\dd%ional information is obt.Gncd for the Z& rescxnant state. The dominnnt configuretions in the nsvefunctions are given.
A theoretical model for the description of the vibrationally resolved photodissociation of diatomic molecules through the decay of bonding core-excited states is proposed and applied to the photodissociation induced by the highly resolved resonant N 1 s --\* l'rrg core excitation of an isolated N 2
Non-empirical LCAO MO SCF computations have been carried out on the ground and core-hole states of various structures for the 2-butyl cation. The enhancement of weak interactions on going to the core-hole state manifold potentially provides a straightforward means of distinguishing between isomeric