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MNDO CI study of vertical excitation energies

✍ Scribed by Peter Ertl; Jaroslav leška

Book ID
119117259
Publisher
Elsevier Science
Year
1988
Tongue
English
Weight
468 KB
Volume
165
Category
Article
ISSN
0166-1280

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Systematic MRD-CI calculations using the AM1 Hamiltonian have been carried out for two polyenes and eight aromatic hydrocarbons ranging from benzene to ovalene (C32H14). Twenty singlet-singlet excitation energies in these compounds were calculated and compared with experimental data and ab initio ST

Calculation of energies of excited state
Calculation of energies of excited states using MNDO
✍ Michael J. S. Dewar; Marye Anne Fox; Kay A. Campbell; Chia-Chung Chen; James E. 📂 Article 📅 1984 🏛 John Wiley and Sons 🌐 English ⚖ 531 KB

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