Excited-State Reactivities. III. Use of Configuration Interaction to Calculate Excited-State Localization Energies
β Scribed by Flurry, R. L.
- Book ID
- 126826426
- Publisher
- American Chemical Society
- Year
- 1966
- Tongue
- English
- Weight
- 520 KB
- Volume
- 88
- Category
- Article
- ISSN
- 0002-7863
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π SIMILAR VOLUMES
The energies of the lowest singlet (S,) and triplet ( T I ) states of 28 molecules have been calculated by the " half-electron'' (MNDO-HE) and spin-unrestricted (UMNDO) versions of MNDO. While most of the calculated values are too negative, because of overestimation of the correlation energy in MNDO
Configuration interaction (CI) calculations restricted to single excitations with respect to a closed-shell ground state determinant have been performed using modified CI-Hamiltonian matrix elements. Shifted molecular-orbital (MO) eigenvalues from Kohn-Sham density functional theory (DVI') are used