Sixteen low-lying electronx states of NaLi arc investigated by SCF/~alence CI calculations including core polarization effects by means of an effective potential. Spectroscopic constants arc obtained with estimated uncertainties of AR, G 0.01 A, awe E 0.6 cm-' and nD, < 80 cm-' \_ f-rom a comparison
Potential energy curves for the ground and excited states of alh+
β Scribed by Martyn F. Guest; David M. Hirst
- Publisher
- Elsevier Science
- Year
- 1981
- Tongue
- English
- Weight
- 394 KB
- Volume
- 84
- Category
- Article
- ISSN
- 0009-2614
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β¦ Synopsis
PotentA energy curves for low-lying doublet states of AlH+ dlssociatmg to Ai+ + H, Al+(3P) f H, Ai+ f Hand Al(*P) + H+ have been detemuned by ab mitt0 confiiatton interaction calculations. Tbe B' *E+ state is predicted to be bound with a bond length of 2.06 A. Shallow muum are found for 4 *Z+ and 3 *rI. a are predicted for the 3 'Z+ and 2 'iI states and quasi-bound minima
π SIMILAR VOLUMES
Using spin-unrestricted density functional theory (the VWN Becke-Perdew potential), including broken-symmetry and spin-projection methods, we have obtained the potential-energy curves as a function of the central torsional angle of stilbene in the ground (S0), the first excited triplet (T1), the fir