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
INDO-SCF and CI calculations on the trans-cis isomerization of azomethane in the ground state and in excited states
β Scribed by Gottfried Olbrich
- Publisher
- Elsevier Science
- Year
- 1978
- Tongue
- English
- Weight
- 755 KB
- Volume
- 27
- Category
- Article
- ISSN
- 0301-0104
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π SIMILAR VOLUMES
Potential curves for the X 2~g, A 2~u, B 2 C: and C 2x; electronic states of BO2 were calculated at ab initio SCF RHF and confiiuration Interaction (CI) level. The results obtained are consistent with a linear molecular model for all states considered. The calculated structural parameters and transi
The numeri~l procedure or McCullough is used in calculaGtns or Harrrtzz-Fock nnd hlC SCF waveruntxions for ground spate of N2\_ The la~cr are derived using the complete set of 1s spin and symmc~ry adapted configurnlions in the space or MOs lhnt arise from 7p ntomic orbilals. An incrust in disuxialio