The spectrum and structure of the C4 molecule
β Scribed by Martin A. Nygren; Lars G.M. Pettersson
- Publisher
- Elsevier Science
- Year
- 1992
- Tongue
- English
- Weight
- 257 KB
- Volume
- 191
- Category
- Article
- ISSN
- 0009-2614
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β¦ Synopsis
The lowest dipole-allowed transitions in the rhombic structure of the C4 molecule have been computed using multireference internally contracted ACPF methods and basis sets including f functions. The lowest transition (~B~u-lAg) accessible by dye-laser is predicted around 16000 cm-~. The linear 3E~-state is obtained 3.7 kcal/mol lower than the rhombic ~A~ state.
π SIMILAR VOLUMES
The PPP CI molecular-orbital theory for three-dimensional systems has been applied to study the UV spectrum of the truncated icosahedral CeO molecule. We have found that only the one-electron transitions to T,, symmetry (4.2270,4.7498 and 6.5182 eV) have oscillator strengths different from zero. Usi
Lmear, cyclic and three-dimensional structures of C, , have been studied wilh ab imtio methods. At the MP2/6-3 IG(d) level, a cyclic structure is clearly the ground state, about 5 kcal/mol below the lowest linear structure. The three-dimensional structure proposed by van Vechten and Keszler is less