The potential energy surface of acetylene in its lowest excited singlet state (S,) is studied by using an ab initio MCSCF method to explore the mechanism of the photodissociation process, Predissociation leading to C2H and H suggested by the LIF spectrum is shown to occur on the single potential sur
A theoretical study of the lowest electronic states of azobenzene: the role of torsion coordinate in the cis–trans photoisomerization
✍ Scribed by Laura Gagliardi; Giorgio Orlandi; Fernando Bernardi; Alessandro Cembran; Marco Garavelli
- Publisher
- Springer
- Year
- 2003
- Tongue
- English
- Weight
- 276 KB
- Volume
- 111
- Category
- Article
- ISSN
- 1432-2234
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This paper reports the first theoretical treatment of the MgNC $ MgCN isomerization in the X2 S þ electronic ground state. Based on ab initio data, a global potential energy surface encompassing the MgNC and MgCN minima (which both correspond to linear geometries) has been constructed, and this surf