Ab initio calculations for a series of excited states of the HZ02 molecule have been performed in order to discuss some recent photofragmentation experiments with laser light. For understanding these experiments the direction of the transition moments is of great interest, as well as the possibility
A theoretical investigation of the adiabatic and diabatic behavior of the core-excited states of CH3SH
✍ Scribed by Alain Sevin; Christine Dézarnaud-Dandine; Michel Tronc
- Publisher
- Elsevier Science
- Year
- 1992
- Tongue
- English
- Weight
- 963 KB
- Volume
- 165
- Category
- Article
- ISSN
- 0301-0104
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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\crtatro
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